Molecule SMILES: CC1C2C1C1(CN1)C2O
Rotational constants A, B, C (GHz): 2.73484, 1.36542, 1.11576
Dipole moment mu (Debye): 2.8877
Isotropic polarizability alpha (Bohr^3): 79.56
HOMO energy (Hartree): -0.2441
LUMO energy (Hartree): 0.0759
HOMO-LUMO gap (Hartree): 0.32
Electronic spatial extent r2 (Bohr^2): 1176.1809
Zero-point vibrational energy (Hartree): 0.17111
Internal energy at 0 K (Hartree): -403.091858
Internal energy at 298.15 K (Hartree): -403.083322
Enthalpy at 298.15 K (Hartree): -403.082378
Free energy at 298.15 K (Hartree): -403.1247
Heat capacity at 298.15 K (cal/mol K): 33.418
Atomization energy at 0 K (kcal/mol): -1890.6915195991
Atomization energy at 298.15 K (kcal/mol): -1903.1105502181
Atomization enthalpy at 298.15 K (kcal/mol): -1914.372454241
Atomization free energy at 298.15 K (kcal/mol): -1755.0516841951