Molecule SMILES: CCC12CC1N=C(N)O2
Rotational constants A, B, C (GHz): 3.12815, 1.2924, 1.03644
Dipole moment mu (Debye): 1.7651
Isotropic polarizability alpha (Bohr^3): 76.36
HOMO energy (Hartree): -0.2149
LUMO energy (Hartree): 0.0552
HOMO-LUMO gap (Hartree): 0.27
Electronic spatial extent r2 (Bohr^2): 1203.1853
Zero-point vibrational energy (Hartree): 0.160042
Internal energy at 0 K (Hartree): -419.223055
Internal energy at 298.15 K (Hartree): -419.214514
Enthalpy at 298.15 K (Hartree): -419.21357
Free energy at 298.15 K (Hartree): -419.256059
Heat capacity at 298.15 K (cal/mol K): 33.125
Atomization energy at 0 K (kcal/mol): -1824.414646528
Atomization energy at 298.15 K (kcal/mol): -1835.9413593491
Atomization enthalpy at 298.15 K (kcal/mol): -1846.610267367
Atomization free energy at 298.15 K (kcal/mol): -1695.2538415491