Molecule SMILES: CN1CC2CC1C(=N)O2
Rotational constants A, B, C (GHz): 2.28372, 2.02998, 1.48131
Dipole moment mu (Debye): 2.6064
Isotropic polarizability alpha (Bohr^3): 76.3
HOMO energy (Hartree): -0.2158
LUMO energy (Hartree): 0.0291
HOMO-LUMO gap (Hartree): 0.2449
Electronic spatial extent r2 (Bohr^2): 966.4791
Zero-point vibrational energy (Hartree): 0.162317
Internal energy at 0 K (Hartree): -419.217643
Internal energy at 298.15 K (Hartree): -419.210252
Enthalpy at 298.15 K (Hartree): -419.209308
Free energy at 298.15 K (Hartree): -419.249256
Heat capacity at 298.15 K (cal/mol K): 29.634
Atomization energy at 0 K (kcal/mol): -1821.0185678201
Atomization energy at 298.15 K (kcal/mol): -1833.2669159911
Atomization enthalpy at 298.15 K (kcal/mol): -1843.935824009
Atomization free energy at 298.15 K (kcal/mol): -1690.9848978221