Molecule SMILES: OCC1C2CC1C(=N)O2
Rotational constants A, B, C (GHz): 3.86813, 1.08712, 1.06999
Dipole moment mu (Debye): 3.7657
Isotropic polarizability alpha (Bohr^3): 73.62
HOMO energy (Hartree): -0.2526
LUMO energy (Hartree): 0.0316
HOMO-LUMO gap (Hartree): 0.2843
Electronic spatial extent r2 (Bohr^2): 1185.1905
Zero-point vibrational energy (Hartree): 0.149322
Internal energy at 0 K (Hartree): -439.064291
Internal energy at 298.15 K (Hartree): -439.056498
Enthalpy at 298.15 K (Hartree): -439.055554
Free energy at 298.15 K (Hartree): -439.096888
Heat capacity at 298.15 K (cal/mol K): 30.143
Atomization energy at 0 K (kcal/mol): -1737.0597461471
Atomization energy at 298.15 K (kcal/mol): -1748.1672829561
Atomization enthalpy at 298.15 K (kcal/mol): -1758.243194969
Atomization free energy at 298.15 K (kcal/mol): -1614.381109138