Molecule SMILES: CC12CC(C=O)=CC1N2
Rotational constants A, B, C (GHz): 3.69062, 1.11592, 0.95216
Dipole moment mu (Debye): 2.2778
Isotropic polarizability alpha (Bohr^3): 81.96
HOMO energy (Hartree): -0.2419
LUMO energy (Hartree): -0.0642
HOMO-LUMO gap (Hartree): 0.1777
Electronic spatial extent r2 (Bohr^2): 1245.161
Zero-point vibrational energy (Hartree): 0.147776
Internal energy at 0 K (Hartree): -401.956098
Internal energy at 298.15 K (Hartree): -401.947918
Enthalpy at 298.15 K (Hartree): -401.946973
Free energy at 298.15 K (Hartree): -401.988805
Heat capacity at 298.15 K (cal/mol K): 31.197
Atomization energy at 0 K (kcal/mol): -1805.8435176731
Atomization energy at 298.15 K (kcal/mol): -1816.7088360081
Atomization enthalpy at 298.15 K (kcal/mol): -1826.784120512
Atomization free energy at 298.15 K (kcal/mol): -1683.4899303261