Molecule SMILES: OCC12CC3C1C=CC23
Rotational constants A, B, C (GHz): 2.85004, 1.57695, 1.33104
Dipole moment mu (Debye): 1.3441
Isotropic polarizability alpha (Bohr^3): 79.61
HOMO energy (Hartree): -0.2176
LUMO energy (Hartree): 0.0077
HOMO-LUMO gap (Hartree): 0.2253
Electronic spatial extent r2 (Bohr^2): 1025.6514
Zero-point vibrational energy (Hartree): 0.160273
Internal energy at 0 K (Hartree): -385.827784
Internal energy at 298.15 K (Hartree): -385.820221
Enthalpy at 298.15 K (Hartree): -385.819277
Free energy at 298.15 K (Hartree): -385.859762
Heat capacity at 298.15 K (cal/mol K): 30.372
Atomization energy at 0 K (kcal/mol): -1873.9294991911
Atomization energy at 298.15 K (kcal/mol): -1886.0711708321
Atomization enthalpy at 298.15 K (kcal/mol): -1896.74007885
Atomization free energy at 298.15 K (kcal/mol): -1744.741083816