Molecule SMILES: CC1(CC2CC2)CO1
Rotational constants A, B, C (GHz): 4.3983, 1.22735, 1.0966
Dipole moment mu (Debye): 1.6522
Isotropic polarizability alpha (Bohr^3): 74.94
HOMO energy (Hartree): -0.2569
LUMO energy (Hartree): 0.0879
HOMO-LUMO gap (Hartree): 0.3448
Electronic spatial extent r2 (Bohr^2): 1150.5891
Zero-point vibrational energy (Hartree): 0.175916
Internal energy at 0 K (Hartree): -348.976077
Internal energy at 298.15 K (Hartree): -348.967502
Enthalpy at 298.15 K (Hartree): -348.966557
Free energy at 298.15 K (Hartree): -349.009523
Heat capacity at 298.15 K (cal/mol K): 32.069
Atomization energy at 0 K (kcal/mol): -1870.490122362
Atomization energy at 298.15 K (kcal/mol): -1882.8846801301
Atomization enthalpy at 298.15 K (kcal/mol): -1894.146584153
Atomization free energy at 298.15 K (kcal/mol): -1737.9790468321