Molecule SMILES: CC1OCC=C1CCO
Rotational constants A, B, C (GHz): 3.12918, 0.93875, 0.78413
Dipole moment mu (Debye): 1.7095
Isotropic polarizability alpha (Bohr^3): 81.64
HOMO energy (Hartree): -0.2269
LUMO energy (Hartree): 0.0176
HOMO-LUMO gap (Hartree): 0.2445
Electronic spatial extent r2 (Bohr^2): 1489.0931
Zero-point vibrational energy (Hartree): 0.181503
Internal energy at 0 K (Hartree): -424.228505
Internal energy at 298.15 K (Hartree): -424.218659
Enthalpy at 298.15 K (Hartree): -424.217714
Free energy at 298.15 K (Hartree): -424.263991
Heat capacity at 298.15 K (cal/mol K): 35.453
Atomization energy at 0 K (kcal/mol): -1988.3670605031
Atomization energy at 298.15 K (kcal/mol): -2000.852607076
Atomization enthalpy at 298.15 K (kcal/mol): -2012.706879595
Atomization free energy at 298.15 K (kcal/mol): -1847.752961256