Molecule SMILES: CC12CC(NC1=O)C=C2
Rotational constants A, B, C (GHz): 2.42476, 2.00076, 1.52867
Dipole moment mu (Debye): 3.416
Isotropic polarizability alpha (Bohr^3): 75.08
HOMO energy (Hartree): -0.2296
LUMO energy (Hartree): -0.0142
HOMO-LUMO gap (Hartree): 0.2154
Electronic spatial extent r2 (Bohr^2): 936.5713
Zero-point vibrational energy (Hartree): 0.149783
Internal energy at 0 K (Hartree): -401.987807
Internal energy at 298.15 K (Hartree): -401.980454
Enthalpy at 298.15 K (Hartree): -401.97951
Free energy at 298.15 K (Hartree): -402.01911
Heat capacity at 298.15 K (cal/mol K): 30.037
Atomization energy at 0 K (kcal/mol): -1825.741200554
Atomization energy at 298.15 K (kcal/mol): -1837.1254688321
Atomization enthalpy at 298.15 K (kcal/mol): -1847.201380845
Atomization free energy at 298.15 K (kcal/mol): -1702.506590571