Molecule SMILES: CC1(CC=O)COC1=O
Rotational constants A, B, C (GHz): 2.77726, 1.15038, 1.02478
Dipole moment mu (Debye): 3.694
Isotropic polarizability alpha (Bohr^3): 68.26
HOMO energy (Hartree): -0.2589
LUMO energy (Hartree): -0.0345
HOMO-LUMO gap (Hartree): 0.2244
Electronic spatial extent r2 (Bohr^2): 1202.552
Zero-point vibrational energy (Hartree): 0.133666
Internal energy at 0 K (Hartree): -458.997997
Internal energy at 298.15 K (Hartree): -458.988857
Enthalpy at 298.15 K (Hartree): -458.987912
Free energy at 298.15 K (Hartree): -459.032702
Heat capacity at 298.15 K (cal/mol K): 32.015
Atomization energy at 0 K (kcal/mol): -1707.7306029961
Atomization energy at 298.15 K (kcal/mol): -1717.104332438
Atomization enthalpy at 298.15 K (kcal/mol): -1726.586620937
Atomization free energy at 298.15 K (kcal/mol): -1593.112319092