Molecule SMILES: CC1NC1C(=N)OC=O
Rotational constants A, B, C (GHz): 3.02801, 1.06005, 0.87575
Dipole moment mu (Debye): 3.4131
Isotropic polarizability alpha (Bohr^3): 71.65
HOMO energy (Hartree): -0.2715
LUMO energy (Hartree): -0.0233
HOMO-LUMO gap (Hartree): 0.2482
Electronic spatial extent r2 (Bohr^2): 1323.1337
Zero-point vibrational energy (Hartree): 0.13438
Internal energy at 0 K (Hartree): -455.139214
Internal energy at 298.15 K (Hartree): -455.129872
Enthalpy at 298.15 K (Hartree): -455.128928
Free energy at 298.15 K (Hartree): -455.174648
Heat capacity at 298.15 K (cal/mol K): 32.55
Atomization energy at 0 K (kcal/mol): -1635.47043161
Atomization energy at 298.15 K (kcal/mol): -1644.716776725
Atomization enthalpy at 298.15 K (kcal/mol): -1654.199692733
Atomization free energy at 298.15 K (kcal/mol): -1520.949411601