Molecule SMILES: OCC12CC3(O)CC1C23
Rotational constants A, B, C (GHz): 3.88633, 1.16519, 1.08127
Dipole moment mu (Debye): 2.0578
Isotropic polarizability alpha (Bohr^3): 75.53
HOMO energy (Hartree): -0.2316
LUMO energy (Hartree): 0.069
HOMO-LUMO gap (Hartree): 0.3005
Electronic spatial extent r2 (Bohr^2): 1165.3073
Zero-point vibrational energy (Hartree): 0.158317
Internal energy at 0 K (Hartree): -422.965857
Internal energy at 298.15 K (Hartree): -422.957294
Enthalpy at 298.15 K (Hartree): -422.95635
Free energy at 298.15 K (Hartree): -422.998839
Heat capacity at 298.15 K (cal/mol K): 33.101
Atomization energy at 0 K (kcal/mol): -1823.8956965851
Atomization energy at 298.15 K (kcal/mol): -1835.4092317171
Atomization enthalpy at 298.15 K (kcal/mol): -1846.078139735
Atomization free energy at 298.15 K (kcal/mol): -1695.081276574