Molecule SMILES: C1C2OC3C=CC1CC23
Rotational constants A, B, C (GHz): 2.4815, 2.2599, 1.83651
Dipole moment mu (Debye): 1.8799
Isotropic polarizability alpha (Bohr^3): 77.39
HOMO energy (Hartree): -0.2303
LUMO energy (Hartree): 0.0048
HOMO-LUMO gap (Hartree): 0.2352
Electronic spatial extent r2 (Bohr^2): 860.4383
Zero-point vibrational energy (Hartree): 0.164011
Internal energy at 0 K (Hartree): -385.897188
Internal energy at 298.15 K (Hartree): -385.891105
Enthalpy at 298.15 K (Hartree): -385.890161
Free energy at 298.15 K (Hartree): -385.927156
Heat capacity at 298.15 K (cal/mol K): 26.781
Atomization energy at 0 K (kcal/mol): -1917.4811338271
Atomization energy at 298.15 K (kcal/mol): -1930.551518788
Atomization enthalpy at 298.15 K (kcal/mol): -1941.220426806
Atomization free energy at 298.15 K (kcal/mol): -1787.031425362