Molecule SMILES: CCC1C2CC2(O)C1C
Rotational constants A, B, C (GHz): 2.66597, 1.19135, 0.97034
Dipole moment mu (Debye): 1.4356
Isotropic polarizability alpha (Bohr^3): 85.48
HOMO energy (Hartree): -0.2286
LUMO energy (Hartree): 0.0767
HOMO-LUMO gap (Hartree): 0.3052
Electronic spatial extent r2 (Bohr^2): 1335.1729
Zero-point vibrational energy (Hartree): 0.20463
Internal energy at 0 K (Hartree): -388.266959
Internal energy at 298.15 K (Hartree): -388.25715
Enthalpy at 298.15 K (Hartree): -388.256206
Free energy at 298.15 K (Hartree): -388.30118
Heat capacity at 298.15 K (cal/mol K): 37.762
Atomization energy at 0 K (kcal/mol): -2148.830524438
Atomization energy at 298.15 K (kcal/mol): -2163.1170218411
Atomization enthalpy at 298.15 K (kcal/mol): -2176.157913879
Atomization free energy at 298.15 K (kcal/mol): -1994.3076882061