Molecule SMILES: CC12CCC1C(CO)C2
Rotational constants A, B, C (GHz): 2.96285, 1.11158, 0.94757
Dipole moment mu (Debye): 1.2179
Isotropic polarizability alpha (Bohr^3): 85.65
HOMO energy (Hartree): -0.2551
LUMO energy (Hartree): 0.0774
HOMO-LUMO gap (Hartree): 0.3325
Electronic spatial extent r2 (Bohr^2): 1349.1518
Zero-point vibrational energy (Hartree): 0.205616
Internal energy at 0 K (Hartree): -388.264286
Internal energy at 298.15 K (Hartree): -388.254845
Enthalpy at 298.15 K (Hartree): -388.253901
Free energy at 298.15 K (Hartree): -388.29862
Heat capacity at 298.15 K (cal/mol K): 36.218
Atomization energy at 0 K (kcal/mol): -2147.1531928811
Atomization energy at 298.15 K (kcal/mol): -2161.6706135961
Atomization enthalpy at 298.15 K (kcal/mol): -2174.711505634
Atomization free energy at 298.15 K (kcal/mol): -1992.7012651661