Molecule SMILES: COC1CN2CC2C=C1
Rotational constants A, B, C (GHz): 4.00556, 1.10888, 0.93872
Dipole moment mu (Debye): 1.4056
Isotropic polarizability alpha (Bohr^3): 81.76
HOMO energy (Hartree): -0.2171
LUMO energy (Hartree): 0.0105
HOMO-LUMO gap (Hartree): 0.2276
Electronic spatial extent r2 (Bohr^2): 1286.8662
Zero-point vibrational energy (Hartree): 0.171757
Internal energy at 0 K (Hartree): -403.110363
Internal energy at 298.15 K (Hartree): -403.101973
Enthalpy at 298.15 K (Hartree): -403.101029
Free energy at 298.15 K (Hartree): -403.143539
Heat capacity at 298.15 K (cal/mol K): 32.019
Atomization energy at 0 K (kcal/mol): -1902.303573644
Atomization energy at 298.15 K (kcal/mol): -1914.814220577
Atomization enthalpy at 298.15 K (kcal/mol): -1926.0761246
Atomization free energy at 298.15 K (kcal/mol): -1766.873326246