Molecule SMILES: CC1C=CCC2OCC12
Rotational constants A, B, C (GHz): 2.39644, 1.74362, 1.22766
Dipole moment mu (Debye): 1.8005
Isotropic polarizability alpha (Bohr^3): 82.55
HOMO energy (Hartree): -0.2371
LUMO energy (Hartree): 0.02
HOMO-LUMO gap (Hartree): 0.2571
Electronic spatial extent r2 (Bohr^2): 1092.7626
Zero-point vibrational energy (Hartree): 0.184414
Internal energy at 0 K (Hartree): -387.090228
Internal energy at 298.15 K (Hartree): -387.082169
Enthalpy at 298.15 K (Hartree): -387.081224
Free energy at 298.15 K (Hartree): -387.122668
Heat capacity at 298.15 K (cal/mol K): 31.802
Atomization energy at 0 K (kcal/mol): -2038.2728512731
Atomization energy at 298.15 K (kcal/mol): -2051.8803839381
Atomization enthalpy at 298.15 K (kcal/mol): -2063.734656457
Atomization free energy at 298.15 K (kcal/mol): -1896.003383284