Molecule SMILES: OCCCN1CC1CO
Rotational constants A, B, C (GHz): 3.38056, 0.67509, 0.61738
Dipole moment mu (Debye): 1.8189
Isotropic polarizability alpha (Bohr^3): 79.94
HOMO energy (Hartree): -0.2206
LUMO energy (Hartree): 0.0688
HOMO-LUMO gap (Hartree): 0.2894
Electronic spatial extent r2 (Bohr^2): 1850.7231
Zero-point vibrational energy (Hartree): 0.192767
Internal energy at 0 K (Hartree): -441.434507
Internal energy at 298.15 K (Hartree): -441.423918
Enthalpy at 298.15 K (Hartree): -441.422973
Free energy at 298.15 K (Hartree): -441.471136
Heat capacity at 298.15 K (cal/mol K): 37.713
Atomization energy at 0 K (kcal/mol): -1968.688378263
Atomization energy at 298.15 K (kcal/mol): -1981.5956108841
Atomization enthalpy at 298.15 K (kcal/mol): -1994.042879408
Atomization free energy at 298.15 K (kcal/mol): -1821.7979339981