Molecule SMILES: CC12CC(C1)N2C(N)=O
Rotational constants A, B, C (GHz): 2.73276, 1.56085, 1.19607
Dipole moment mu (Debye): 2.9674
Isotropic polarizability alpha (Bohr^3): 77.02
HOMO energy (Hartree): -0.2293
LUMO energy (Hartree): 0.0448
HOMO-LUMO gap (Hartree): 0.2741
Electronic spatial extent r2 (Bohr^2): 1083.6934
Zero-point vibrational energy (Hartree): 0.159624
Internal energy at 0 K (Hartree): -419.186676
Internal energy at 298.15 K (Hartree): -419.178206
Enthalpy at 298.15 K (Hartree): -419.177262
Free energy at 298.15 K (Hartree): -419.219559
Heat capacity at 298.15 K (cal/mol K): 33.06
Atomization energy at 0 K (kcal/mol): -1801.586496617
Atomization energy at 298.15 K (kcal/mol): -1813.1577625771
Atomization enthalpy at 298.15 K (kcal/mol): -1823.826670595
Atomization free energy at 298.15 K (kcal/mol): -1672.3497630491