Molecule SMILES: C1CC=CC2OC2C=C1
Rotational constants A, B, C (GHz): 3.05735, 1.60207, 1.24623
Dipole moment mu (Debye): 1.7282
Isotropic polarizability alpha (Bohr^3): 82.53
HOMO energy (Hartree): -0.2199
LUMO energy (Hartree): -0.0039
HOMO-LUMO gap (Hartree): 0.216
Electronic spatial extent r2 (Bohr^2): 1032.4021
Zero-point vibrational energy (Hartree): 0.160204
Internal energy at 0 K (Hartree): -385.823184
Internal energy at 298.15 K (Hartree): -385.815646
Enthalpy at 298.15 K (Hartree): -385.814702
Free energy at 298.15 K (Hartree): -385.854739
Heat capacity at 298.15 K (cal/mol K): 30.633
Atomization energy at 0 K (kcal/mol): -1871.0429577911
Atomization energy at 298.15 K (kcal/mol): -1883.2003171571
Atomization enthalpy at 298.15 K (kcal/mol): -1893.869225175
Atomization free energy at 298.15 K (kcal/mol): -1741.5891061091