Molecule SMILES: CC12CC(C1)(O2)C(N)=O
Rotational constants A, B, C (GHz): 3.95103, 1.1355, 1.03113
Dipole moment mu (Debye): 2.6262
Isotropic polarizability alpha (Bohr^3): 73.41
HOMO energy (Hartree): -0.2449
LUMO energy (Hartree): 0.0232
HOMO-LUMO gap (Hartree): 0.2681
Electronic spatial extent r2 (Bohr^2): 1199.6693
Zero-point vibrational energy (Hartree): 0.14605
Internal energy at 0 K (Hartree): -439.063579
Internal energy at 298.15 K (Hartree): -439.054622
Enthalpy at 298.15 K (Hartree): -439.053678
Free energy at 298.15 K (Hartree): -439.09753
Heat capacity at 298.15 K (cal/mol K): 33.633
Atomization energy at 0 K (kcal/mol): -1736.6129597391
Atomization energy at 298.15 K (kcal/mol): -1746.990076072
Atomization enthalpy at 298.15 K (kcal/mol): -1757.065988085
Atomization free energy at 298.15 K (kcal/mol): -1614.7839699161