Molecule SMILES: O=C1OCC=CC2CC12
Rotational constants A, B, C (GHz): 2.41632, 1.80492, 1.24393
Dipole moment mu (Debye): 4.5145
Isotropic polarizability alpha (Bohr^3): 74.08
HOMO energy (Hartree): -0.2485
LUMO energy (Hartree): -0.0164
HOMO-LUMO gap (Hartree): 0.2321
Electronic spatial extent r2 (Bohr^2): 1017.0858
Zero-point vibrational energy (Hartree): 0.138015
Internal energy at 0 K (Hartree): -421.841088
Internal energy at 298.15 K (Hartree): -421.833688
Enthalpy at 298.15 K (Hartree): -421.832744
Free energy at 298.15 K (Hartree): -421.873017
Heat capacity at 298.15 K (cal/mol K): 28.838
Atomization energy at 0 K (kcal/mol): -1745.9446460781
Atomization energy at 298.15 K (kcal/mol): -1756.410868689
Atomization enthalpy at 298.15 K (kcal/mol): -1765.893784697
Atomization free energy at 298.15 K (kcal/mol): -1629.840420862