Molecule SMILES: CC1(O)C2CC1CC2
Rotational constants A, B, C (GHz): 3.19232, 2.1972, 1.83673
Dipole moment mu (Debye): 1.3697
Isotropic polarizability alpha (Bohr^3): 73.92
HOMO energy (Hartree): -0.2523
LUMO energy (Hartree): 0.0731
HOMO-LUMO gap (Hartree): 0.3254
Electronic spatial extent r2 (Bohr^2): 836.3958
Zero-point vibrational energy (Hartree): 0.17853
Internal energy at 0 K (Hartree): -349.000665
Internal energy at 298.15 K (Hartree): -348.993286
Enthalpy at 298.15 K (Hartree): -348.992342
Free energy at 298.15 K (Hartree): -349.031457
Heat capacity at 298.15 K (cal/mol K): 30.4
Atomization energy at 0 K (kcal/mol): -1885.9193136541
Atomization energy at 298.15 K (kcal/mol): -1899.064372186
Atomization enthalpy at 298.15 K (kcal/mol): -1910.326903718
Atomization free energy at 298.15 K (kcal/mol): -1751.742829238