Molecule SMILES: CC1CC1CC1CC1O
Rotational constants A, B, C (GHz): 3.20986, 0.83055, 0.74684
Dipole moment mu (Debye): 1.2264
Isotropic polarizability alpha (Bohr^3): 86.14
HOMO energy (Hartree): -0.25
LUMO energy (Hartree): 0.0812
HOMO-LUMO gap (Hartree): 0.3312
Electronic spatial extent r2 (Bohr^2): 1623.8647
Zero-point vibrational energy (Hartree): 0.204774
Internal energy at 0 K (Hartree): -388.25921
Internal energy at 298.15 K (Hartree): -388.249208
Enthalpy at 298.15 K (Hartree): -388.248264
Free energy at 298.15 K (Hartree): -388.294833
Heat capacity at 298.15 K (cal/mol K): 37.574
Atomization energy at 0 K (kcal/mol): -2143.9679571971
Atomization energy at 298.15 K (kcal/mol): -2158.1333453631
Atomization enthalpy at 298.15 K (kcal/mol): -2171.174237401
Atomization free energy at 298.15 K (kcal/mol): -1990.3248885831