Molecule SMILES: CC1CC1COC(C)=O
Rotational constants A, B, C (GHz): 3.94276, 0.741, 0.66435
Dipole moment mu (Debye): 2.0568
Isotropic polarizability alpha (Bohr^3): 80.56
HOMO energy (Hartree): -0.2615
LUMO energy (Hartree): 0.0212
HOMO-LUMO gap (Hartree): 0.2826
Electronic spatial extent r2 (Bohr^2): 1745.8548
Zero-point vibrational energy (Hartree): 0.180153
Internal energy at 0 K (Hartree): -424.256808
Internal energy at 298.15 K (Hartree): -424.246313
Enthalpy at 298.15 K (Hartree): -424.245369
Free energy at 298.15 K (Hartree): -424.294485
Heat capacity at 298.15 K (cal/mol K): 36.486
Atomization energy at 0 K (kcal/mol): -2006.12744773
Atomization energy at 298.15 K (kcal/mol): -2018.2057409621
Atomization enthalpy at 298.15 K (kcal/mol): -2030.06064099
Atomization free energy at 298.15 K (kcal/mol): -1866.8882207021