Molecule SMILES: OC12CC3C1OC2C3=O
Rotational constants A, B, C (GHz): 3.07653, 1.68781, 1.5046
Dipole moment mu (Debye): 3.1562
Isotropic polarizability alpha (Bohr^3): 64.17
HOMO energy (Hartree): -0.2326
LUMO energy (Hartree): -0.022
HOMO-LUMO gap (Hartree): 0.2105
Electronic spatial extent r2 (Bohr^2): 892.9909
Zero-point vibrational energy (Hartree): 0.112678
Internal energy at 0 K (Hartree): -457.71952
Internal energy at 298.15 K (Hartree): -457.712679
Enthalpy at 298.15 K (Hartree): -457.711735
Free energy at 298.15 K (Hartree): -457.750529
Heat capacity at 298.15 K (cal/mol K): 27.378
Atomization energy at 0 K (kcal/mol): -1533.3263991171
Atomization energy at 298.15 K (kcal/mol): -1542.365666262
Atomization enthalpy at 298.15 K (kcal/mol): -1550.66259026
Atomization free energy at 298.15 K (kcal/mol): -1429.759803721