Molecule SMILES: C1CC1NC=O
Rotational constants A, B, C (GHz): 9.03104, 2.42288, 2.07708
Dipole moment mu (Debye): 3.5897
Isotropic polarizability alpha (Bohr^3): 50.79
HOMO energy (Hartree): -0.2469
LUMO energy (Hartree): 0.0288
HOMO-LUMO gap (Hartree): 0.2757
Electronic spatial extent r2 (Bohr^2): 602.5288
Zero-point vibrational energy (Hartree): 0.108445
Internal energy at 0 K (Hartree): -286.498633
Internal energy at 298.15 K (Hartree): -286.492413
Enthalpy at 298.15 K (Hartree): -286.491469
Free energy at 298.15 K (Hartree): -286.528974
Heat capacity at 298.15 K (cal/mol K): 21.624
Atomization energy at 0 K (kcal/mol): -1230.666885746
Atomization energy at 298.15 K (kcal/mol): -1238.317475474
Atomization enthalpy at 298.15 K (kcal/mol): -1245.430289989
Atomization free energy at 298.15 K (kcal/mol): -1147.580929092