Molecule SMILES: CC12CC1N=C(N)O2
Rotational constants A, B, C (GHz): 4.19736, 1.8592, 1.5091
Dipole moment mu (Debye): 1.7378
Isotropic polarizability alpha (Bohr^3): 65.45
HOMO energy (Hartree): -0.215
LUMO energy (Hartree): 0.0552
HOMO-LUMO gap (Hartree): 0.2701
Electronic spatial extent r2 (Bohr^2): 861.9506
Zero-point vibrational energy (Hartree): 0.131497
Internal energy at 0 K (Hartree): -379.934591
Internal energy at 298.15 K (Hartree): -379.927382
Enthalpy at 298.15 K (Hartree): -379.926438
Free energy at 298.15 K (Hartree): -379.965498
Heat capacity at 298.15 K (cal/mol K): 28.282
Atomization energy at 0 K (kcal/mol): -1547.5915612141
Atomization energy at 298.15 K (kcal/mol): -1557.2878302821
Atomization enthalpy at 298.15 K (kcal/mol): -1566.178377794
Atomization free energy at 298.15 K (kcal/mol): -1439.6129500391