Molecule SMILES: O=C1COC2C=CCC12
Rotational constants A, B, C (GHz): 2.51793, 1.91114, 1.29418
Dipole moment mu (Debye): 1.9913
Isotropic polarizability alpha (Bohr^3): 72.1
HOMO energy (Hartree): -0.2427
LUMO energy (Hartree): -0.0256
HOMO-LUMO gap (Hartree): 0.2171
Electronic spatial extent r2 (Bohr^2): 976.6991
Zero-point vibrational energy (Hartree): 0.137696
Internal energy at 0 K (Hartree): -421.859688
Internal energy at 298.15 K (Hartree): -421.852588
Enthalpy at 298.15 K (Hartree): -421.851643
Free energy at 298.15 K (Hartree): -421.891548
Heat capacity at 298.15 K (cal/mol K): 27.668
Atomization energy at 0 K (kcal/mol): -1757.6163134781
Atomization energy at 298.15 K (kcal/mol): -1768.2707887891
Atomization enthalpy at 298.15 K (kcal/mol): -1777.7530772881
Atomization free energy at 298.15 K (kcal/mol): -1641.468790141