Molecule SMILES: CC(=O)C1CC(C)(C)O1
Rotational constants A, B, C (GHz): 3.13346, 1.04066, 0.99993
Dipole moment mu (Debye): 1.8765
Isotropic polarizability alpha (Bohr^3): 78.89
HOMO energy (Hartree): -0.2317
LUMO energy (Hartree): -0.0156
HOMO-LUMO gap (Hartree): 0.2161
Electronic spatial extent r2 (Bohr^2): 1331.1832
Zero-point vibrational energy (Hartree): 0.178679
Internal energy at 0 K (Hartree): -424.245063
Internal energy at 298.15 K (Hartree): -424.234786
Enthalpy at 298.15 K (Hartree): -424.233841
Free energy at 298.15 K (Hartree): -424.281432
Heat capacity at 298.15 K (cal/mol K): 37.209
Atomization energy at 0 K (kcal/mol): -1998.7573545251
Atomization energy at 298.15 K (kcal/mol): -2010.972444719
Atomization enthalpy at 298.15 K (kcal/mol): -2022.826717238
Atomization free energy at 298.15 K (kcal/mol): -1858.6973457251