Molecule SMILES: OC1CC2(C1)CC(=N)O2
Rotational constants A, B, C (GHz): 5.6537, 0.87361, 0.86481
Dipole moment mu (Debye): 1.697
Isotropic polarizability alpha (Bohr^3): 73.91
HOMO energy (Hartree): -0.2577
LUMO energy (Hartree): 0.0269
HOMO-LUMO gap (Hartree): 0.2846
Electronic spatial extent r2 (Bohr^2): 1354.7009
Zero-point vibrational energy (Hartree): 0.147199
Internal energy at 0 K (Hartree): -439.074516
Internal energy at 298.15 K (Hartree): -439.066287
Enthalpy at 298.15 K (Hartree): -439.065343
Free energy at 298.15 K (Hartree): -439.107581
Heat capacity at 298.15 K (cal/mol K): 31.805
Atomization energy at 0 K (kcal/mol): -1743.4760256721
Atomization energy at 298.15 K (kcal/mol): -1754.309968557
Atomization enthalpy at 298.15 K (kcal/mol): -1764.38588057
Atomization free energy at 298.15 K (kcal/mol): -1621.0910628751