Molecule SMILES: CC1OC2C3C1CC23C
Rotational constants A, B, C (GHz): 3.86503, 1.32765, 1.22082
Dipole moment mu (Debye): 1.4904
Isotropic polarizability alpha (Bohr^3): 81.93
HOMO energy (Hartree): -0.2203
LUMO energy (Hartree): 0.0917
HOMO-LUMO gap (Hartree): 0.312
Electronic spatial extent r2 (Bohr^2): 1124.2569
Zero-point vibrational energy (Hartree): 0.183125
Internal energy at 0 K (Hartree): -387.074549
Internal energy at 298.15 K (Hartree): -387.066437
Enthalpy at 298.15 K (Hartree): -387.065493
Free energy at 298.15 K (Hartree): -387.106637
Heat capacity at 298.15 K (cal/mol K): 32.596
Atomization energy at 0 K (kcal/mol): -2028.434137662
Atomization energy at 298.15 K (kcal/mol): -2042.00841235
Atomization enthalpy at 298.15 K (kcal/mol): -2053.863312378
Atomization free energy at 298.15 K (kcal/mol): -1885.943786505