Molecule SMILES: CC1C2C3CCC1C23O
Rotational constants A, B, C (GHz): 2.49587, 1.64743, 1.39611
Dipole moment mu (Debye): 1.2776
Isotropic polarizability alpha (Bohr^3): 80.89
HOMO energy (Hartree): -0.2337
LUMO energy (Hartree): 0.0739
HOMO-LUMO gap (Hartree): 0.3076
Electronic spatial extent r2 (Bohr^2): 1049.391
Zero-point vibrational energy (Hartree): 0.183939
Internal energy at 0 K (Hartree): -387.070879
Internal energy at 298.15 K (Hartree): -387.062778
Enthalpy at 298.15 K (Hartree): -387.061834
Free energy at 298.15 K (Hartree): -387.102841
Heat capacity at 298.15 K (cal/mol K): 32.941
Atomization energy at 0 K (kcal/mol): -2026.1311796321
Atomization energy at 298.15 K (kcal/mol): -2039.7123569191
Atomization enthalpy at 298.15 K (kcal/mol): -2051.567256947
Atomization free energy at 298.15 K (kcal/mol): -1883.5617623411