Molecule SMILES: CC1CN=C(N)C(=O)O1
Rotational constants A, B, C (GHz): 3.00581, 1.40908, 1.00208
Dipole moment mu (Debye): 2.0338
Isotropic polarizability alpha (Bohr^3): 71.93
HOMO energy (Hartree): -0.2411
LUMO energy (Hartree): -0.0427
HOMO-LUMO gap (Hartree): 0.1984
Electronic spatial extent r2 (Bohr^2): 1162.8745
Zero-point vibrational energy (Hartree): 0.137005
Internal energy at 0 K (Hartree): -455.201835
Internal energy at 298.15 K (Hartree): -455.19348
Enthalpy at 298.15 K (Hartree): -455.192535
Free energy at 298.15 K (Hartree): -455.234566
Heat capacity at 298.15 K (cal/mol K): 31.793
Atomization energy at 0 K (kcal/mol): -1674.765672699
Atomization energy at 298.15 K (kcal/mol): -1684.6313691971
Atomization enthalpy at 298.15 K (kcal/mol): -1694.113657696
Atomization free energy at 298.15 K (kcal/mol): -1558.548495863