Molecule SMILES: CC1C2N(CC12C)C=O
Rotational constants A, B, C (GHz): 2.79172, 1.2589, 1.045
Dipole moment mu (Debye): 4.2737
Isotropic polarizability alpha (Bohr^3): 81.81
HOMO energy (Hartree): -0.2298
LUMO energy (Hartree): 0.0275
HOMO-LUMO gap (Hartree): 0.2573
Electronic spatial extent r2 (Bohr^2): 1225.9432
Zero-point vibrational energy (Hartree): 0.17001
Internal energy at 0 K (Hartree): -403.144214
Internal energy at 298.15 K (Hartree): -403.135013
Enthalpy at 298.15 K (Hartree): -403.134068
Free energy at 298.15 K (Hartree): -403.178158
Heat capacity at 298.15 K (cal/mol K): 34.079
Atomization energy at 0 K (kcal/mol): -1923.545380803
Atomization energy at 298.15 K (kcal/mol): -1935.5471179371
Atomization enthalpy at 298.15 K (kcal/mol): -1946.808394451
Atomization free energy at 298.15 K (kcal/mol): -1788.597060317