Molecule SMILES: CC12CCC1N=C(N)O2
Rotational constants A, B, C (GHz): 2.77229, 1.55357, 1.25459
Dipole moment mu (Debye): 1.6477
Isotropic polarizability alpha (Bohr^3): 75.94
HOMO energy (Hartree): -0.2166
LUMO energy (Hartree): 0.0595
HOMO-LUMO gap (Hartree): 0.2761
Electronic spatial extent r2 (Bohr^2): 1071.1919
Zero-point vibrational energy (Hartree): 0.160589
Internal energy at 0 K (Hartree): -419.234492
Internal energy at 298.15 K (Hartree): -419.226272
Enthalpy at 298.15 K (Hartree): -419.225328
Free energy at 298.15 K (Hartree): -419.267058
Heat capacity at 298.15 K (cal/mol K): 32.355
Atomization energy at 0 K (kcal/mol): -1831.591466961
Atomization energy at 298.15 K (kcal/mol): -1843.3196101711
Atomization enthalpy at 298.15 K (kcal/mol): -1853.988518189
Atomization free energy at 298.15 K (kcal/mol): -1702.1558130401