Molecule SMILES: CC1=C2CCN2C(=N)O1
Rotational constants A, B, C (GHz): 2.19806, 1.96159, 1.0708
Dipole moment mu (Debye): 3.947
Isotropic polarizability alpha (Bohr^3): 78.77
HOMO energy (Hartree): -0.1859
LUMO energy (Hartree): 0.0272
HOMO-LUMO gap (Hartree): 0.2131
Electronic spatial extent r2 (Bohr^2): 1107.5776
Zero-point vibrational energy (Hartree): 0.136964
Internal energy at 0 K (Hartree): -418.001818
Internal energy at 298.15 K (Hartree): -417.993853
Enthalpy at 298.15 K (Hartree): -417.992909
Free energy at 298.15 K (Hartree): -418.034367
Heat capacity at 298.15 K (cal/mol K): 29.961
Atomization energy at 0 K (kcal/mol): -1685.9290578091
Atomization energy at 298.15 K (kcal/mol): -1696.0401103261
Atomization enthalpy at 298.15 K (kcal/mol): -1705.523026334
Atomization free energy at 298.15 K (kcal/mol): -1569.853698007