Molecule SMILES: OC1CC1NC=O
Rotational constants A, B, C (GHz): 6.51154, 1.58973, 1.38458
Dipole moment mu (Debye): 4.3587
Isotropic polarizability alpha (Bohr^3): 55.96
HOMO energy (Hartree): -0.2369
LUMO energy (Hartree): 0.0338
HOMO-LUMO gap (Hartree): 0.2706
Electronic spatial extent r2 (Bohr^2): 843.174
Zero-point vibrational energy (Hartree): 0.113016
Internal energy at 0 K (Hartree): -361.713179
Internal energy at 298.15 K (Hartree): -361.70594
Enthalpy at 298.15 K (Hartree): -361.704996
Free energy at 298.15 K (Hartree): -361.744995
Heat capacity at 298.15 K (cal/mol K): 25.736
Atomization energy at 0 K (kcal/mol): -1324.7725279491
Atomization energy at 298.15 K (kcal/mol): -1332.67223875
Atomization enthalpy at 298.15 K (kcal/mol): -1340.377421761
Atomization free energy at 298.15 K (kcal/mol): -1233.2290049931