Molecule SMILES: CC12C3CC1(CC23)C=O
Rotational constants A, B, C (GHz): 2.58218, 1.51846, 1.32711
Dipole moment mu (Debye): 2.937
Isotropic polarizability alpha (Bohr^3): 80.61
HOMO energy (Hartree): -0.2463
LUMO energy (Hartree): -0.0292
HOMO-LUMO gap (Hartree): 0.2171
Electronic spatial extent r2 (Bohr^2): 1058.3847
Zero-point vibrational energy (Hartree): 0.158758
Internal energy at 0 K (Hartree): -385.85619
Internal energy at 298.15 K (Hartree): -385.847988
Enthalpy at 298.15 K (Hartree): -385.847044
Free energy at 298.15 K (Hartree): -385.889073
Heat capacity at 298.15 K (cal/mol K): 31.42
Atomization energy at 0 K (kcal/mol): -1891.7545198451
Atomization energy at 298.15 K (kcal/mol): -1903.4952132351
Atomization enthalpy at 298.15 K (kcal/mol): -1914.164121253
Atomization free energy at 298.15 K (kcal/mol): -1763.1340001151