Molecule SMILES: CCC1(OC1C)C=O
Rotational constants A, B, C (GHz): 2.7243, 1.66846, 1.27481
Dipole moment mu (Debye): 2.5735
Isotropic polarizability alpha (Bohr^3): 69.45
HOMO energy (Hartree): -0.2528
LUMO energy (Hartree): -0.034
HOMO-LUMO gap (Hartree): 0.2188
Electronic spatial extent r2 (Bohr^2): 1031.1147
Zero-point vibrational energy (Hartree): 0.150699
Internal energy at 0 K (Hartree): -384.941902
Internal energy at 298.15 K (Hartree): -384.932821
Enthalpy at 298.15 K (Hartree): -384.931876
Free energy at 298.15 K (Hartree): -384.975751
Heat capacity at 298.15 K (cal/mol K): 32.251
Atomization energy at 0 K (kcal/mol): -1712.7117694381
Atomization energy at 298.15 K (kcal/mol): -1723.011074655
Atomization enthalpy at 298.15 K (kcal/mol): -1733.086986668
Atomization free energy at 298.15 K (kcal/mol): -1593.568518135