Molecule SMILES: CCCC1CC1O
Rotational constants A, B, C (GHz): 5.73672, 1.2745, 1.15247
Dipole moment mu (Debye): 1.335
Isotropic polarizability alpha (Bohr^3): 68.03
HOMO energy (Hartree): -0.2516
LUMO energy (Hartree): 0.0821
HOMO-LUMO gap (Hartree): 0.3337
Electronic spatial extent r2 (Bohr^2): 1082.3199
Zero-point vibrational energy (Hartree): 0.170647
Internal energy at 0 K (Hartree): -310.906004
Internal energy at 298.15 K (Hartree): -310.897632
Enthalpy at 298.15 K (Hartree): -310.896688
Free energy at 298.15 K (Hartree): -310.938859
Heat capacity at 298.15 K (cal/mol K): 30.426
Atomization energy at 0 K (kcal/mol): -1730.366735153
Atomization energy at 298.15 K (kcal/mol): -1741.999496995
Atomization enthalpy at 298.15 K (kcal/mol): -1752.669660031
Atomization free energy at 298.15 K (kcal/mol): -1606.611920209