Molecule SMILES: CC12CC1COCC=C2
Rotational constants A, B, C (GHz): 2.68984, 1.54792, 1.15326
Dipole moment mu (Debye): 1.0894
Isotropic polarizability alpha (Bohr^3): 85.31
HOMO energy (Hartree): -0.2272
LUMO energy (Hartree): 0.0201
HOMO-LUMO gap (Hartree): 0.2473
Electronic spatial extent r2 (Bohr^2): 1137.1339
Zero-point vibrational energy (Hartree): 0.183738
Internal energy at 0 K (Hartree): -387.081063
Internal energy at 298.15 K (Hartree): -387.072743
Enthalpy at 298.15 K (Hartree): -387.071799
Free energy at 298.15 K (Hartree): -387.113703
Heat capacity at 298.15 K (cal/mol K): 33.013
Atomization energy at 0 K (kcal/mol): -2032.521731288
Atomization energy at 298.15 K (kcal/mol): -2045.9654841041
Atomization enthalpy at 298.15 K (kcal/mol): -2057.820384132
Atomization free energy at 298.15 K (kcal/mol): -1890.377765099