Molecule SMILES: CC12CC(NC=O)C1N2
Rotational constants A, B, C (GHz): 4.72965, 0.87213, 0.81663
Dipole moment mu (Debye): 2.6438
Isotropic polarizability alpha (Bohr^3): 78.44
HOMO energy (Hartree): -0.2488
LUMO energy (Hartree): 0.0263
HOMO-LUMO gap (Hartree): 0.275
Electronic spatial extent r2 (Bohr^2): 1433.5749
Zero-point vibrational energy (Hartree): 0.159466
Internal energy at 0 K (Hartree): -419.195914
Internal energy at 298.15 K (Hartree): -419.186996
Enthalpy at 298.15 K (Hartree): -419.186052
Free energy at 298.15 K (Hartree): -419.230497
Heat capacity at 298.15 K (cal/mol K): 32.867
Atomization energy at 0 K (kcal/mol): -1807.3834247591
Atomization energy at 298.15 K (kcal/mol): -1818.6735666871
Atomization enthalpy at 298.15 K (kcal/mol): -1829.3424747051
Atomization free energy at 298.15 K (kcal/mol): -1679.213456491