Molecule SMILES: CCC12C(O)C1C1OC21
Rotational constants A, B, C (GHz): 2.52419, 1.43648, 1.2321
Dipole moment mu (Debye): 3.0219
Isotropic polarizability alpha (Bohr^3): 74.46
HOMO energy (Hartree): -0.2316
LUMO energy (Hartree): 0.0488
HOMO-LUMO gap (Hartree): 0.2804
Electronic spatial extent r2 (Bohr^2): 1115.1712
Zero-point vibrational energy (Hartree): 0.158038
Internal energy at 0 K (Hartree): -422.943338
Internal energy at 298.15 K (Hartree): -422.935005
Enthalpy at 298.15 K (Hartree): -422.934061
Free energy at 298.15 K (Hartree): -422.976178
Heat capacity at 298.15 K (cal/mol K): 32.647
Atomization energy at 0 K (kcal/mol): -1809.7648214141
Atomization energy at 298.15 K (kcal/mol): -1821.422683616
Atomization enthalpy at 298.15 K (kcal/mol): -1832.091591634
Atomization free energy at 298.15 K (kcal/mol): -1680.861295125