Molecule SMILES: CC12CC(C=C1)C(=O)N2
Rotational constants A, B, C (GHz): 2.89, 1.67935, 1.3991
Dipole moment mu (Debye): 3.727
Isotropic polarizability alpha (Bohr^3): 75.61
HOMO energy (Hartree): -0.2296
LUMO energy (Hartree): -0.0133
HOMO-LUMO gap (Hartree): 0.2163
Electronic spatial extent r2 (Bohr^2): 980.1341
Zero-point vibrational energy (Hartree): 0.149671
Internal energy at 0 K (Hartree): -401.988546
Internal energy at 298.15 K (Hartree): -401.98128
Enthalpy at 298.15 K (Hartree): -401.980336
Free energy at 298.15 K (Hartree): -402.019697
Heat capacity at 298.15 K (cal/mol K): 30.073
Atomization energy at 0 K (kcal/mol): -1826.2049297051
Atomization energy at 298.15 K (kcal/mol): -1837.6437912661
Atomization enthalpy at 298.15 K (kcal/mol): -1847.719703279
Atomization free energy at 298.15 K (kcal/mol): -1702.8749383541