Molecule SMILES: C1CC1C1CCCO1
Rotational constants A, B, C (GHz): 5.02396, 1.30218, 1.11126
Dipole moment mu (Debye): 1.4667
Isotropic polarizability alpha (Bohr^3): 75.36
HOMO energy (Hartree): -0.2364
LUMO energy (Hartree): 0.0894
HOMO-LUMO gap (Hartree): 0.3257
Electronic spatial extent r2 (Bohr^2): 1116.4759
Zero-point vibrational energy (Hartree): 0.178665
Internal energy at 0 K (Hartree): -349.000224
Internal energy at 298.15 K (Hartree): -348.992405
Enthalpy at 298.15 K (Hartree): -348.991461
Free energy at 298.15 K (Hartree): -349.033201
Heat capacity at 298.15 K (cal/mol K): 29.301
Atomization energy at 0 K (kcal/mol): -1885.6425821851
Atomization energy at 298.15 K (kcal/mol): -1898.5115367571
Atomization enthalpy at 298.15 K (kcal/mol): -1909.774068289
Atomization free energy at 298.15 K (kcal/mol): -1752.8372049341