Molecule SMILES: CCCC1C(C)CC1O
Rotational constants A, B, C (GHz): 2.11774, 1.08861, 0.80437
Dipole moment mu (Debye): 1.3993
Isotropic polarizability alpha (Bohr^3): 88.88
HOMO energy (Hartree): -0.2516
LUMO energy (Hartree): 0.0639
HOMO-LUMO gap (Hartree): 0.3155
Electronic spatial extent r2 (Bohr^2): 1560.2801
Zero-point vibrational energy (Hartree): 0.228163
Internal energy at 0 K (Hartree): -389.489947
Internal energy at 298.15 K (Hartree): -389.479394
Enthalpy at 298.15 K (Hartree): -389.47845
Free energy at 298.15 K (Hartree): -389.525425
Heat capacity at 298.15 K (cal/mol K): 39.812
Atomization energy at 0 K (kcal/mol): -2288.414881416
Atomization energy at 298.15 K (kcal/mol): -2304.0116176111
Atomization enthalpy at 298.15 K (kcal/mol): -2318.238501659
Atomization free energy at 298.15 K (kcal/mol): -2121.3098622251