Molecule SMILES: C1NC11CC2OC=NC12
Rotational constants A, B, C (GHz): 3.58819, 1.48608, 1.25605
Dipole moment mu (Debye): 0.6761
Isotropic polarizability alpha (Bohr^3): 71.96
HOMO energy (Hartree): -0.2422
LUMO energy (Hartree): 0.0136
HOMO-LUMO gap (Hartree): 0.2558
Electronic spatial extent r2 (Bohr^2): 1002.0045
Zero-point vibrational energy (Hartree): 0.138416
Internal energy at 0 K (Hartree): -417.978262
Internal energy at 298.15 K (Hartree): -417.971289
Enthalpy at 298.15 K (Hartree): -417.970345
Free energy at 298.15 K (Hartree): -418.00998
Heat capacity at 298.15 K (cal/mol K): 27.415
Atomization energy at 0 K (kcal/mol): -1671.147455805
Atomization energy at 298.15 K (kcal/mol): -1681.8809972501
Atomization enthalpy at 298.15 K (kcal/mol): -1691.363913258
Atomization free energy at 298.15 K (kcal/mol): -1554.550636024