Molecule SMILES: CC1C2C3C(O)C3CN12
Rotational constants A, B, C (GHz): 2.404, 1.74104, 1.38712
Dipole moment mu (Debye): 2.2355
Isotropic polarizability alpha (Bohr^3): 78.24
HOMO energy (Hartree): -0.204
LUMO energy (Hartree): 0.0636
HOMO-LUMO gap (Hartree): 0.2676
Electronic spatial extent r2 (Bohr^2): 1025.5303
Zero-point vibrational energy (Hartree): 0.172269
Internal energy at 0 K (Hartree): -403.088967
Internal energy at 298.15 K (Hartree): -403.080835
Enthalpy at 298.15 K (Hartree): -403.079891
Free energy at 298.15 K (Hartree): -403.121343
Heat capacity at 298.15 K (cal/mol K): 32.217
Atomization energy at 0 K (kcal/mol): -1888.8773910801
Atomization energy at 298.15 K (kcal/mol): -1901.549935335
Atomization enthalpy at 298.15 K (kcal/mol): -1912.811839358
Atomization free energy at 298.15 K (kcal/mol): -1752.9451364821