Molecule SMILES: OCC1CC1CO
Rotational constants A, B, C (GHz): 6.43407, 1.28358, 1.1769
Dipole moment mu (Debye): 2.6042
Isotropic polarizability alpha (Bohr^3): 61.24
HOMO energy (Hartree): -0.2571
LUMO energy (Hartree): 0.0737
HOMO-LUMO gap (Hartree): 0.3308
Electronic spatial extent r2 (Bohr^2): 1006.2633
Zero-point vibrational energy (Hartree): 0.147351
Internal energy at 0 K (Hartree): -346.821661
Internal energy at 298.15 K (Hartree): -346.813376
Enthalpy at 298.15 K (Hartree): -346.812432
Free energy at 298.15 K (Hartree): -346.854519
Heat capacity at 298.15 K (cal/mol K): 29.163
Atomization energy at 0 K (kcal/mol): -1541.1075107171
Atomization energy at 298.15 K (kcal/mol): -1551.0171328451
Atomization enthalpy at 298.15 K (kcal/mol): -1560.501303871
Atomization free energy at 298.15 K (kcal/mol): -1430.4695164