Molecule SMILES: CC1=CC2OC3CC1C23
Rotational constants A, B, C (GHz): 3.14747, 1.68746, 1.36641
Dipole moment mu (Debye): 2.0376
Isotropic polarizability alpha (Bohr^3): 79.56
HOMO energy (Hartree): -0.227
LUMO energy (Hartree): 0.0083
HOMO-LUMO gap (Hartree): 0.2353
Electronic spatial extent r2 (Bohr^2): 995.4377
Zero-point vibrational energy (Hartree): 0.161159
Internal energy at 0 K (Hartree): -385.872101
Internal energy at 298.15 K (Hartree): -385.865018
Enthalpy at 298.15 K (Hartree): -385.864073
Free energy at 298.15 K (Hartree): -385.903302
Heat capacity at 298.15 K (cal/mol K): 29.004
Atomization energy at 0 K (kcal/mol): -1901.738815544
Atomization energy at 298.15 K (kcal/mol): -1914.1816915051
Atomization enthalpy at 298.15 K (kcal/mol): -1924.849972014
Atomization free energy at 298.15 K (kcal/mol): -1772.062825676