Molecule SMILES: C1C2OC3CC=CC2C13
Rotational constants A, B, C (GHz): 3.16237, 1.90353, 1.60584
Dipole moment mu (Debye): 1.3899
Isotropic polarizability alpha (Bohr^3): 79.21
HOMO energy (Hartree): -0.2265
LUMO energy (Hartree): 0.0188
HOMO-LUMO gap (Hartree): 0.2454
Electronic spatial extent r2 (Bohr^2): 901.7571
Zero-point vibrational energy (Hartree): 0.163468
Internal energy at 0 K (Hartree): -385.887028
Internal energy at 298.15 K (Hartree): -385.880838
Enthalpy at 298.15 K (Hartree): -385.879894
Free energy at 298.15 K (Hartree): -385.917133
Heat capacity at 298.15 K (cal/mol K): 27.05
Atomization energy at 0 K (kcal/mol): -1911.105642387
Atomization energy at 298.15 K (kcal/mol): -1924.108883885
Atomization enthalpy at 298.15 K (kcal/mol): -1934.777791903
Atomization free energy at 298.15 K (kcal/mol): -1780.741902655