Molecule SMILES: CC1C(O)C(C)C1(C)C
Rotational constants A, B, C (GHz): 1.98756, 1.39705, 1.25048
Dipole moment mu (Debye): 1.4771
Isotropic polarizability alpha (Bohr^3): 87.39
HOMO energy (Hartree): -0.2483
LUMO energy (Hartree): 0.0575
HOMO-LUMO gap (Hartree): 0.3058
Electronic spatial extent r2 (Bohr^2): 1241.8677
Zero-point vibrational energy (Hartree): 0.226801
Internal energy at 0 K (Hartree): -389.491082
Internal energy at 298.15 K (Hartree): -389.480309
Enthalpy at 298.15 K (Hartree): -389.479365
Free energy at 298.15 K (Hartree): -389.52556
Heat capacity at 298.15 K (cal/mol K): 41.723
Atomization energy at 0 K (kcal/mol): -2289.1271041311
Atomization energy at 298.15 K (kcal/mol): -2304.585788346
Atomization enthalpy at 298.15 K (kcal/mol): -2318.812672394
Atomization free energy at 298.15 K (kcal/mol): -2121.39457594