Molecule SMILES: CCC(C=O)C1CO1
Rotational constants A, B, C (GHz): 3.04264, 1.51606, 1.13713
Dipole moment mu (Debye): 2.6258
Isotropic polarizability alpha (Bohr^3): 67.95
HOMO energy (Hartree): -0.2523
LUMO energy (Hartree): -0.0273
HOMO-LUMO gap (Hartree): 0.225
Electronic spatial extent r2 (Bohr^2): 1083.7481
Zero-point vibrational energy (Hartree): 0.151402
Internal energy at 0 K (Hartree): -384.926168
Internal energy at 298.15 K (Hartree): -384.917284
Enthalpy at 298.15 K (Hartree): -384.916339
Free energy at 298.15 K (Hartree): -384.960347
Heat capacity at 298.15 K (cal/mol K): 31.087
Atomization energy at 0 K (kcal/mol): -1702.8385428321
Atomization energy at 298.15 K (kcal/mol): -1713.261467322
Atomization enthalpy at 298.15 K (kcal/mol): -1723.337379335
Atomization free energy at 298.15 K (kcal/mol): -1583.9023694991