Molecule SMILES: CC1(CN1)C1NC1C=O
Rotational constants A, B, C (GHz): 2.59755, 1.17275, 1.07534
Dipole moment mu (Debye): 4.2235
Isotropic polarizability alpha (Bohr^3): 77.17
HOMO energy (Hartree): -0.235
LUMO energy (Hartree): -0.0168
HOMO-LUMO gap (Hartree): 0.2182
Electronic spatial extent r2 (Bohr^2): 1227.5756
Zero-point vibrational energy (Hartree): 0.158428
Internal energy at 0 K (Hartree): -419.160904
Internal energy at 298.15 K (Hartree): -419.151812
Enthalpy at 298.15 K (Hartree): -419.150868
Free energy at 298.15 K (Hartree): -419.19543
Heat capacity at 298.15 K (cal/mol K): 33.543
Atomization energy at 0 K (kcal/mol): -1785.414334669
Atomization energy at 298.15 K (kcal/mol): -1796.595290031
Atomization enthalpy at 298.15 K (kcal/mol): -1807.264198049
Atomization free energy at 298.15 K (kcal/mol): -1657.208598388