Molecule SMILES: OC1C2C3C2C2CC3C12
Rotational constants A, B, C (GHz): 3.31417, 1.77586, 1.58428
Dipole moment mu (Debye): 1.6282
Isotropic polarizability alpha (Bohr^3): 76.38
HOMO energy (Hartree): -0.2437
LUMO energy (Hartree): 0.0791
HOMO-LUMO gap (Hartree): 0.3228
Electronic spatial extent r2 (Bohr^2): 906.7713
Zero-point vibrational energy (Hartree): 0.163228
Internal energy at 0 K (Hartree): -385.873288
Internal energy at 298.15 K (Hartree): -385.866961
Enthalpy at 298.15 K (Hartree): -385.866017
Free energy at 298.15 K (Hartree): -385.903601
Heat capacity at 298.15 K (cal/mol K): 27.55
Atomization energy at 0 K (kcal/mol): -1902.4836687271
Atomization energy at 298.15 K (kcal/mol): -1915.4009414921
Atomization enthalpy at 298.15 K (kcal/mol): -1926.06984951
Atomization free energy at 298.15 K (kcal/mol): -1772.2504508671