Molecule SMILES: CC1C(O)C2CCC12C
Rotational constants A, B, C (GHz): 2.17692, 1.51515, 1.33063
Dipole moment mu (Debye): 1.5374
Isotropic polarizability alpha (Bohr^3): 84.32
HOMO energy (Hartree): -0.2498
LUMO energy (Hartree): 0.0581
HOMO-LUMO gap (Hartree): 0.3079
Electronic spatial extent r2 (Bohr^2): 1144.5183
Zero-point vibrational energy (Hartree): 0.205126
Internal energy at 0 K (Hartree): -388.270753
Internal energy at 298.15 K (Hartree): -388.261264
Enthalpy at 298.15 K (Hartree): -388.260319
Free energy at 298.15 K (Hartree): -388.304459
Heat capacity at 298.15 K (cal/mol K): 37.043
Atomization energy at 0 K (kcal/mol): -2151.2112935841
Atomization energy at 298.15 K (kcal/mol): -2165.698593867
Atomization enthalpy at 298.15 K (kcal/mol): -2178.738858396
Atomization free energy at 298.15 K (kcal/mol): -1996.365290217