Molecule SMILES: CC1=CCN2CC2C1O
Rotational constants A, B, C (GHz): 2.46732, 1.67839, 1.13458
Dipole moment mu (Debye): 1.4028
Isotropic polarizability alpha (Bohr^3): 80.58
HOMO energy (Hartree): -0.2258
LUMO energy (Hartree): 0.0157
HOMO-LUMO gap (Hartree): 0.2415
Electronic spatial extent r2 (Bohr^2): 1115.4059
Zero-point vibrational energy (Hartree): 0.171833
Internal energy at 0 K (Hartree): -403.130478
Internal energy at 298.15 K (Hartree): -403.122011
Enthalpy at 298.15 K (Hartree): -403.121066
Free energy at 298.15 K (Hartree): -403.163244
Heat capacity at 298.15 K (cal/mol K): 33.149
Atomization energy at 0 K (kcal/mol): -1914.925917179
Atomization energy at 298.15 K (kcal/mol): -1927.388245919
Atomization enthalpy at 298.15 K (kcal/mol): -1938.649522433
Atomization free energy at 298.15 K (kcal/mol): -1779.2383910911