Molecule SMILES: OCC12C3CC1CC23O
Rotational constants A, B, C (GHz): 2.42459, 1.53826, 1.21408
Dipole moment mu (Debye): 0.5311
Isotropic polarizability alpha (Bohr^3): 75.99
HOMO energy (Hartree): -0.2339
LUMO energy (Hartree): 0.072
HOMO-LUMO gap (Hartree): 0.3059
Electronic spatial extent r2 (Bohr^2): 1094.2586
Zero-point vibrational energy (Hartree): 0.158989
Internal energy at 0 K (Hartree): -422.96318
Internal energy at 298.15 K (Hartree): -422.95472
Enthalpy at 298.15 K (Hartree): -422.953775
Free energy at 298.15 K (Hartree): -422.996195
Heat capacity at 298.15 K (cal/mol K): 32.668
Atomization energy at 0 K (kcal/mol): -1822.2158549921
Atomization energy at 298.15 K (kcal/mol): -1833.7940235511
Atomization enthalpy at 298.15 K (kcal/mol): -1844.46230406
Atomization free energy at 298.15 K (kcal/mol): -1693.422142778