Molecule SMILES: CC1(O)CC1CC1CC1
Rotational constants A, B, C (GHz): 3.91048, 0.76686, 0.7385
Dipole moment mu (Debye): 1.1911
Isotropic polarizability alpha (Bohr^3): 86.41
HOMO energy (Hartree): -0.2439
LUMO energy (Hartree): 0.0776
HOMO-LUMO gap (Hartree): 0.3215
Electronic spatial extent r2 (Bohr^2): 1655.4771
Zero-point vibrational energy (Hartree): 0.204051
Internal energy at 0 K (Hartree): -388.264301
Internal energy at 298.15 K (Hartree): -388.254265
Enthalpy at 298.15 K (Hartree): -388.253321
Free energy at 298.15 K (Hartree): -388.299634
Heat capacity at 298.15 K (cal/mol K): 38.16
Atomization energy at 0 K (kcal/mol): -2147.162605516
Atomization energy at 298.15 K (kcal/mol): -2161.306658376
Atomization enthalpy at 298.15 K (kcal/mol): -2174.347550414
Atomization free energy at 298.15 K (kcal/mol): -1993.337559292