Molecule SMILES: C1C2COC3CC12C=C3
Rotational constants A, B, C (GHz): 2.54179, 2.19595, 1.59327
Dipole moment mu (Debye): 1.4642
Isotropic polarizability alpha (Bohr^3): 78.58
HOMO energy (Hartree): -0.2184
LUMO energy (Hartree): 0.006
HOMO-LUMO gap (Hartree): 0.2244
Electronic spatial extent r2 (Bohr^2): 901.3411
Zero-point vibrational energy (Hartree): 0.16272
Internal energy at 0 K (Hartree): -385.85144
Internal energy at 298.15 K (Hartree): -385.844931
Enthalpy at 298.15 K (Hartree): -385.843987
Free energy at 298.15 K (Hartree): -385.881714
Heat capacity at 298.15 K (cal/mol K): 28.43
Atomization energy at 0 K (kcal/mol): -1888.7738520951
Atomization energy at 298.15 K (kcal/mol): -1901.576918222
Atomization enthalpy at 298.15 K (kcal/mol): -1912.24582624
Atomization free energy at 298.15 K (kcal/mol): -1758.516161384