Molecule SMILES: CC1C(O)C1(C)C1CC1
Rotational constants A, B, C (GHz): 2.54716, 1.12864, 1.10275
Dipole moment mu (Debye): 1.2803
Isotropic polarizability alpha (Bohr^3): 85.86
HOMO energy (Hartree): -0.2375
LUMO energy (Hartree): 0.0738
HOMO-LUMO gap (Hartree): 0.3113
Electronic spatial extent r2 (Bohr^2): 1304.6206
Zero-point vibrational energy (Hartree): 0.203817
Internal energy at 0 K (Hartree): -388.262856
Internal energy at 298.15 K (Hartree): -388.252499
Enthalpy at 298.15 K (Hartree): -388.251554
Free energy at 298.15 K (Hartree): -388.297933
Heat capacity at 298.15 K (cal/mol K): 38.875
Atomization energy at 0 K (kcal/mol): -2146.255855011
Atomization energy at 298.15 K (kcal/mol): -2160.198477482
Atomization enthalpy at 298.15 K (kcal/mol): -2173.238742011
Atomization free energy at 298.15 K (kcal/mol): -1992.270166483