Molecule SMILES: OC12CC(C1)OC=NC2
Rotational constants A, B, C (GHz): 2.85442, 1.72725, 1.30925
Dipole moment mu (Debye): 1.506
Isotropic polarizability alpha (Bohr^3): 71.76
HOMO energy (Hartree): -0.2418
LUMO energy (Hartree): 0.0281
HOMO-LUMO gap (Hartree): 0.2699
Electronic spatial extent r2 (Bohr^2): 980.3314
Zero-point vibrational energy (Hartree): 0.149116
Internal energy at 0 K (Hartree): -439.080884
Internal energy at 298.15 K (Hartree): -439.073422
Enthalpy at 298.15 K (Hartree): -439.072478
Free energy at 298.15 K (Hartree): -439.112296
Heat capacity at 298.15 K (cal/mol K): 30.16
Atomization energy at 0 K (kcal/mol): -1747.4720029841
Atomization energy at 298.15 K (kcal/mol): -1758.7872452721
Atomization enthalpy at 298.15 K (kcal/mol): -1768.863157285
Atomization free energy at 298.15 K (kcal/mol): -1624.0497678101