Molecule SMILES: CC12CC3C(N3C1)C2=O
Rotational constants A, B, C (GHz): 2.54745, 2.00933, 1.56338
Dipole moment mu (Debye): 2.4637
Isotropic polarizability alpha (Bohr^3): 73.89
HOMO energy (Hartree): -0.2375
LUMO energy (Hartree): -0.0203
HOMO-LUMO gap (Hartree): 0.2172
Electronic spatial extent r2 (Bohr^2): 917.9558
Zero-point vibrational energy (Hartree): 0.149705
Internal energy at 0 K (Hartree): -401.96461
Internal energy at 298.15 K (Hartree): -401.957431
Enthalpy at 298.15 K (Hartree): -401.956487
Free energy at 298.15 K (Hartree): -401.995894
Heat capacity at 298.15 K (cal/mol K): 28.875
Atomization energy at 0 K (kcal/mol): -1811.184874281
Atomization energy at 298.15 K (kcal/mol): -1822.678329125
Atomization enthalpy at 298.15 K (kcal/mol): -1832.754241138
Atomization free energy at 298.15 K (kcal/mol): -1687.9383416271