Molecule SMILES: O=C1NC=CC1C1CC1
Rotational constants A, B, C (GHz): 3.03717, 1.34322, 0.98293
Dipole moment mu (Debye): 3.0151
Isotropic polarizability alpha (Bohr^3): 77.58
HOMO energy (Hartree): -0.215
LUMO energy (Hartree): -0.002
HOMO-LUMO gap (Hartree): 0.213
Electronic spatial extent r2 (Bohr^2): 1190.0343
Zero-point vibrational energy (Hartree): 0.148655
Internal energy at 0 K (Hartree): -401.978221
Internal energy at 298.15 K (Hartree): -401.970074
Enthalpy at 298.15 K (Hartree): -401.969129
Free energy at 298.15 K (Hartree): -402.011547
Heat capacity at 298.15 K (cal/mol K): 30.944
Atomization energy at 0 K (kcal/mol): -1819.72589928
Atomization energy at 298.15 K (kcal/mol): -1830.6119254121
Atomization enthalpy at 298.15 K (kcal/mol): -1840.687209916
Atomization free energy at 298.15 K (kcal/mol): -1697.760740004