Molecule SMILES: CC1CC(C)C1CC=O
Rotational constants A, B, C (GHz): 2.29698, 1.1687, 0.86723
Dipole moment mu (Debye): 2.7828
Isotropic polarizability alpha (Bohr^3): 86.45
HOMO energy (Hartree): -0.2465
LUMO energy (Hartree): -0.0182
HOMO-LUMO gap (Hartree): 0.2283
Electronic spatial extent r2 (Bohr^2): 1414.243
Zero-point vibrational energy (Hartree): 0.203845
Internal energy at 0 K (Hartree): -388.298358
Internal energy at 298.15 K (Hartree): -388.288208
Enthalpy at 298.15 K (Hartree): -388.287264
Free energy at 298.15 K (Hartree): -388.333739
Heat capacity at 298.15 K (cal/mol K): 37.409
Atomization energy at 0 K (kcal/mol): -2168.5336795291
Atomization energy at 298.15 K (kcal/mol): -2182.6061963631
Atomization enthalpy at 298.15 K (kcal/mol): -2195.647088401
Atomization free energy at 298.15 K (kcal/mol): -2014.7387537371