Molecule SMILES: CC(C)CC1CC1C=O
Rotational constants A, B, C (GHz): 3.22181, 0.7583, 0.66311
Dipole moment mu (Debye): 3.4092
Isotropic polarizability alpha (Bohr^3): 88.21
HOMO energy (Hartree): -0.2439
LUMO energy (Hartree): -0.0155
HOMO-LUMO gap (Hartree): 0.2284
Electronic spatial extent r2 (Bohr^2): 1756.1118
Zero-point vibrational energy (Hartree): 0.203573
Internal energy at 0 K (Hartree): -388.29993
Internal energy at 298.15 K (Hartree): -388.289491
Enthalpy at 298.15 K (Hartree): -388.288546
Free energy at 298.15 K (Hartree): -388.336022
Heat capacity at 298.15 K (cal/mol K): 38.19
Atomization energy at 0 K (kcal/mol): -2169.5201236771
Atomization energy at 298.15 K (kcal/mol): -2183.4112904101
Atomization enthalpy at 298.15 K (kcal/mol): -2196.451554939
Atomization free energy at 298.15 K (kcal/mol): -2016.1713567841