Molecule SMILES: CC1CCC1(C)CC=O
Rotational constants A, B, C (GHz): 2.93014, 0.9794, 0.8946
Dipole moment mu (Debye): 2.8587
Isotropic polarizability alpha (Bohr^3): 86.16
HOMO energy (Hartree): -0.2433
LUMO energy (Hartree): -0.0192
HOMO-LUMO gap (Hartree): 0.2241
Electronic spatial extent r2 (Bohr^2): 1425.4838
Zero-point vibrational energy (Hartree): 0.203515
Internal energy at 0 K (Hartree): -388.299412
Internal energy at 298.15 K (Hartree): -388.289246
Enthalpy at 298.15 K (Hartree): -388.288302
Free energy at 298.15 K (Hartree): -388.334718
Heat capacity at 298.15 K (cal/mol K): 37.805
Atomization energy at 0 K (kcal/mol): -2169.1950740151
Atomization energy at 298.15 K (kcal/mol): -2183.2575507051
Atomization enthalpy at 298.15 K (kcal/mol): -2196.298442743
Atomization free energy at 298.15 K (kcal/mol): -2015.3530850481