Molecule SMILES: CC1CC(C)(C)C1C=O
Rotational constants A, B, C (GHz): 1.84745, 1.49077, 1.03424
Dipole moment mu (Debye): 2.9885
Isotropic polarizability alpha (Bohr^3): 86.39
HOMO energy (Hartree): -0.2404
LUMO energy (Hartree): -0.0203
HOMO-LUMO gap (Hartree): 0.2201
Electronic spatial extent r2 (Bohr^2): 1297.1398
Zero-point vibrational energy (Hartree): 0.203308
Internal energy at 0 K (Hartree): -388.30102
Internal energy at 298.15 K (Hartree): -388.290779
Enthalpy at 298.15 K (Hartree): -388.289835
Free energy at 298.15 K (Hartree): -388.335998
Heat capacity at 298.15 K (cal/mol K): 38.481
Atomization energy at 0 K (kcal/mol): -2170.2041084871
Atomization energy at 298.15 K (kcal/mol): -2184.2195220021
Atomization enthalpy at 298.15 K (kcal/mol): -2197.26041404
Atomization free energy at 298.15 K (kcal/mol): -2016.1562965681