Molecule SMILES: C1C2CC1C21CCCO1
Rotational constants A, B, C (GHz): 3.65008, 1.41842, 1.19935
Dipole moment mu (Debye): 1.417
Isotropic polarizability alpha (Bohr^3): 82.65
HOMO energy (Hartree): -0.2343
LUMO energy (Hartree): 0.0883
HOMO-LUMO gap (Hartree): 0.3226
Electronic spatial extent r2 (Bohr^2): 1101.4587
Zero-point vibrational energy (Hartree): 0.18526
Internal energy at 0 K (Hartree): -387.048648
Internal energy at 298.15 K (Hartree): -387.041284
Enthalpy at 298.15 K (Hartree): -387.04034
Free energy at 298.15 K (Hartree): -387.08091
Heat capacity at 298.15 K (cal/mol K): 30.057
Atomization energy at 0 K (kcal/mol): -2012.1810270531
Atomization energy at 298.15 K (kcal/mol): -2026.2246784731
Atomization enthalpy at 298.15 K (kcal/mol): -2038.079578501
Atomization free energy at 298.15 K (kcal/mol): -1869.7998624621