Molecule SMILES: CN1C2C=CC1(C)C2O
Rotational constants A, B, C (GHz): 2.12564, 1.75888, 1.65396
Dipole moment mu (Debye): 2.0247
Isotropic polarizability alpha (Bohr^3): 79.98
HOMO energy (Hartree): -0.1918
LUMO energy (Hartree): 0.0164
HOMO-LUMO gap (Hartree): 0.2082
Electronic spatial extent r2 (Bohr^2): 1000.1732
Zero-point vibrational energy (Hartree): 0.169295
Internal energy at 0 K (Hartree): -403.085205
Internal energy at 298.15 K (Hartree): -403.076349
Enthalpy at 298.15 K (Hartree): -403.075405
Free energy at 298.15 K (Hartree): -403.117759
Heat capacity at 298.15 K (cal/mol K): 34.934
Atomization energy at 0 K (kcal/mol): -1886.516702222
Atomization energy at 298.15 K (kcal/mol): -1898.7349299611
Atomization enthalpy at 298.15 K (kcal/mol): -1909.996833984
Atomization free energy at 298.15 K (kcal/mol): -1750.696144226