Molecule SMILES: CC(OCC1CC1)C=O
Rotational constants A, B, C (GHz): 4.33699, 0.67783, 0.61106
Dipole moment mu (Debye): 2.8976
Isotropic polarizability alpha (Bohr^3): 80.56
HOMO energy (Hartree): -0.2521
LUMO energy (Hartree): -0.0259
HOMO-LUMO gap (Hartree): 0.2262
Electronic spatial extent r2 (Bohr^2): 1831.9723
Zero-point vibrational energy (Hartree): 0.179282
Internal energy at 0 K (Hartree): -424.212717
Internal energy at 298.15 K (Hartree): -424.202381
Enthalpy at 298.15 K (Hartree): -424.201437
Free energy at 298.15 K (Hartree): -424.249674
Heat capacity at 298.15 K (cal/mol K): 36.229
Atomization energy at 0 K (kcal/mol): -1978.4599484111
Atomization energy at 298.15 K (kcal/mol): -1990.6380155741
Atomization enthalpy at 298.15 K (kcal/mol): -2002.492915602
Atomization free energy at 298.15 K (kcal/mol): -1838.7689149031