Molecule SMILES: CCC(CC=O)C1CO1
Rotational constants A, B, C (GHz): 2.18269, 1.02496, 0.74581
Dipole moment mu (Debye): 3.0408
Isotropic polarizability alpha (Bohr^3): 79.6
HOMO energy (Hartree): -0.2501
LUMO energy (Hartree): -0.0219
HOMO-LUMO gap (Hartree): 0.2282
Electronic spatial extent r2 (Bohr^2): 1531.7602
Zero-point vibrational energy (Hartree): 0.179574
Internal energy at 0 K (Hartree): -424.216249
Internal energy at 298.15 K (Hartree): -424.205959
Enthalpy at 298.15 K (Hartree): -424.205015
Free energy at 298.15 K (Hartree): -424.252894
Heat capacity at 298.15 K (cal/mol K): 36.016
Atomization energy at 0 K (kcal/mol): -1980.6763101991
Atomization energy at 298.15 K (kcal/mol): -1992.8832427761
Atomization enthalpy at 298.15 K (kcal/mol): -2004.738142804
Atomization free energy at 298.15 K (kcal/mol): -1840.7894938831