Molecule SMILES: CCC1OCC=C1CO
Rotational constants A, B, C (GHz): 2.47792, 1.14599, 0.82547
Dipole moment mu (Debye): 2.2979
Isotropic polarizability alpha (Bohr^3): 81.84
HOMO energy (Hartree): -0.224
LUMO energy (Hartree): 0.0263
HOMO-LUMO gap (Hartree): 0.2503
Electronic spatial extent r2 (Bohr^2): 1428.4284
Zero-point vibrational energy (Hartree): 0.181218
Internal energy at 0 K (Hartree): -424.228881
Internal energy at 298.15 K (Hartree): -424.218954
Enthalpy at 298.15 K (Hartree): -424.218009
Free energy at 298.15 K (Hartree): -424.264323
Heat capacity at 298.15 K (cal/mol K): 35.561
Atomization energy at 0 K (kcal/mol): -1988.6030038871
Atomization energy at 298.15 K (kcal/mol): -2001.037722231
Atomization enthalpy at 298.15 K (kcal/mol): -2012.89199475
Atomization free energy at 298.15 K (kcal/mol): -1847.961294244