Molecule SMILES: OCC1C(O)C1C1CC1
Rotational constants A, B, C (GHz): 2.88127, 1.03875, 0.91764
Dipole moment mu (Debye): 2.4756
Isotropic polarizability alpha (Bohr^3): 79.41
HOMO energy (Hartree): -0.2379
LUMO energy (Hartree): 0.0573
HOMO-LUMO gap (Hartree): 0.2952
Electronic spatial extent r2 (Bohr^2): 1366.3622
Zero-point vibrational energy (Hartree): 0.182563
Internal energy at 0 K (Hartree): -424.18366
Internal energy at 298.15 K (Hartree): -424.174372
Enthalpy at 298.15 K (Hartree): -424.173428
Free energy at 298.15 K (Hartree): -424.218219
Heat capacity at 298.15 K (cal/mol K): 35.321
Atomization energy at 0 K (kcal/mol): -1960.226419398
Atomization energy at 298.15 K (kcal/mol): -1973.0621159931
Atomization enthalpy at 298.15 K (kcal/mol): -1984.917016021
Atomization free energy at 298.15 K (kcal/mol): -1819.030619308