Molecule SMILES: CC(C=O)C1CCCO1
Rotational constants A, B, C (GHz): 2.4281, 1.26687, 1.07561
Dipole moment mu (Debye): 2.1065
Isotropic polarizability alpha (Bohr^3): 78.34
HOMO energy (Hartree): -0.2403
LUMO energy (Hartree): -0.0209
HOMO-LUMO gap (Hartree): 0.2194
Electronic spatial extent r2 (Bohr^2): 1246.2927
Zero-point vibrational energy (Hartree): 0.181717
Internal energy at 0 K (Hartree): -424.247824
Internal energy at 298.15 K (Hartree): -424.238204
Enthalpy at 298.15 K (Hartree): -424.23726
Free energy at 298.15 K (Hartree): -424.283678
Heat capacity at 298.15 K (cal/mol K): 34.285
Atomization energy at 0 K (kcal/mol): -2000.4899068741
Atomization energy at 298.15 K (kcal/mol): -2013.117270481
Atomization enthalpy at 298.15 K (kcal/mol): -2024.972170509
Atomization free energy at 298.15 K (kcal/mol): -1860.106730939