Molecule SMILES: CC1C2C3C(O)C1(C)N23
Rotational constants A, B, C (GHz): 1.85739, 1.82644, 1.75148
Dipole moment mu (Debye): 1.4934
Isotropic polarizability alpha (Bohr^3): 78.11
HOMO energy (Hartree): -0.2452
LUMO energy (Hartree): 0.0616
HOMO-LUMO gap (Hartree): 0.3068
Electronic spatial extent r2 (Bohr^2): 1007.6453
Zero-point vibrational energy (Hartree): 0.170348
Internal energy at 0 K (Hartree): -403.098656
Internal energy at 298.15 K (Hartree): -403.089908
Enthalpy at 298.15 K (Hartree): -403.088964
Free energy at 298.15 K (Hartree): -403.13135
Heat capacity at 298.15 K (cal/mol K): 33.842
Atomization energy at 0 K (kcal/mol): -1894.9573257811
Atomization energy at 298.15 K (kcal/mol): -1907.243324492
Atomization enthalpy at 298.15 K (kcal/mol): -1918.505228515
Atomization free energy at 298.15 K (kcal/mol): -1759.2246190451