Molecule SMILES: CC1C2C1C1CC2O1
Rotational constants A, B, C (GHz): 5.18556, 1.64832, 1.63618
Dipole moment mu (Debye): 1.6273
Isotropic polarizability alpha (Bohr^3): 70.97
HOMO energy (Hartree): -0.2488
LUMO energy (Hartree): 0.0903
HOMO-LUMO gap (Hartree): 0.339
Electronic spatial extent r2 (Bohr^2): 871.935
Zero-point vibrational energy (Hartree): 0.155632
Internal energy at 0 K (Hartree): -347.759105
Internal energy at 298.15 K (Hartree): -347.752686
Enthalpy at 298.15 K (Hartree): -347.751742
Free energy at 298.15 K (Hartree): -347.78926
Heat capacity at 298.15 K (cal/mol K): 26.477
Atomization energy at 0 K (kcal/mol): -1734.680859528
Atomization energy at 298.15 K (kcal/mol): -1746.651221212
Atomization enthalpy at 298.15 K (kcal/mol): -1756.727760734
Atomization free energy at 298.15 K (kcal/mol): -1613.4756136511