Molecule SMILES: CC1NC1C(=O)OC=N
Rotational constants A, B, C (GHz): 2.57303, 1.15066, 0.92337
Dipole moment mu (Debye): 2.0561
Isotropic polarizability alpha (Bohr^3): 73.08
HOMO energy (Hartree): -0.2634
LUMO energy (Hartree): -0.0274
HOMO-LUMO gap (Hartree): 0.236
Electronic spatial extent r2 (Bohr^2): 1298.9778
Zero-point vibrational energy (Hartree): 0.134887
Internal energy at 0 K (Hartree): -455.148204
Internal energy at 298.15 K (Hartree): -455.138998
Enthalpy at 298.15 K (Hartree): -455.138054
Free energy at 298.15 K (Hartree): -455.183174
Heat capacity at 298.15 K (cal/mol K): 32.301
Atomization energy at 0 K (kcal/mol): -1641.1117375201
Atomization energy at 298.15 K (kcal/mol): -1650.4434238591
Atomization enthalpy at 298.15 K (kcal/mol): -1659.926339867
Atomization free energy at 298.15 K (kcal/mol): -1526.299553335