Molecule SMILES: CC(OC1(C)CC1)C=O
Rotational constants A, B, C (GHz): 2.97797, 1.00459, 0.83218
Dipole moment mu (Debye): 2.839
Isotropic polarizability alpha (Bohr^3): 79.72
HOMO energy (Hartree): -0.2454
LUMO energy (Hartree): -0.0278
HOMO-LUMO gap (Hartree): 0.2177
Electronic spatial extent r2 (Bohr^2): 1436.6655
Zero-point vibrational energy (Hartree): 0.178172
Internal energy at 0 K (Hartree): -424.217476
Internal energy at 298.15 K (Hartree): -424.207123
Enthalpy at 298.15 K (Hartree): -424.206179
Free energy at 298.15 K (Hartree): -424.253654
Heat capacity at 298.15 K (cal/mol K): 37.49
Atomization energy at 0 K (kcal/mol): -1981.446263742
Atomization energy at 298.15 K (kcal/mol): -1993.6136632521
Atomization enthalpy at 298.15 K (kcal/mol): -2005.46856328
Atomization free energy at 298.15 K (kcal/mol): -1841.2664007231