Molecule SMILES: O=C1OC2C3CC=C1C23
Rotational constants A, B, C (GHz): 3.46083, 1.79849, 1.43164
Dipole moment mu (Debye): 4.4559
Isotropic polarizability alpha (Bohr^3): 70.21
HOMO energy (Hartree): -0.2453
LUMO energy (Hartree): -0.05
HOMO-LUMO gap (Hartree): 0.1954
Electronic spatial extent r2 (Bohr^2): 886.9747
Zero-point vibrational energy (Hartree): 0.114683
Internal energy at 0 K (Hartree): -420.60025
Internal energy at 298.15 K (Hartree): -420.594085
Enthalpy at 298.15 K (Hartree): -420.593141
Free energy at 298.15 K (Hartree): -420.630686
Heat capacity at 298.15 K (cal/mol K): 25.075
Atomization energy at 0 K (kcal/mol): -1595.1592534501
Atomization energy at 298.15 K (kcal/mol): -1604.623344188
Atomization enthalpy at 298.15 K (kcal/mol): -1612.920268186
Atomization free energy at 298.15 K (kcal/mol): -1491.489119069