Molecule SMILES: CC1CN2C3CC2C3O1
Rotational constants A, B, C (GHz): 4.1553, 1.37978, 1.21441
Dipole moment mu (Debye): 0.3775
Isotropic polarizability alpha (Bohr^3): 79.31
HOMO energy (Hartree): -0.211
LUMO energy (Hartree): 0.0914
HOMO-LUMO gap (Hartree): 0.3024
Electronic spatial extent r2 (Bohr^2): 1081.8133
Zero-point vibrational energy (Hartree): 0.172796
Internal energy at 0 K (Hartree): -403.08338
Internal energy at 298.15 K (Hartree): -403.076121
Enthalpy at 298.15 K (Hartree): -403.075177
Free energy at 298.15 K (Hartree): -403.114735
Heat capacity at 298.15 K (cal/mol K): 29.94
Atomization energy at 0 K (kcal/mol): -1885.371498297
Atomization energy at 298.15 K (kcal/mol): -1898.5918579091
Atomization enthalpy at 298.15 K (kcal/mol): -1909.853761932
Atomization free energy at 298.15 K (kcal/mol): -1748.79855701