Molecule SMILES: CC1CN2C1=NOC2=O
Rotational constants A, B, C (GHz): 3.70249, 1.33685, 1.05577
Dipole moment mu (Debye): 6.488
Isotropic polarizability alpha (Bohr^3): 67.62
HOMO energy (Hartree): -0.2505
LUMO energy (Hartree): -0.0038
HOMO-LUMO gap (Hartree): 0.2467
Electronic spatial extent r2 (Bohr^2): 1100.9461
Zero-point vibrational energy (Hartree): 0.113205
Internal energy at 0 K (Hartree): -453.931316
Internal energy at 298.15 K (Hartree): -453.92369
Enthalpy at 298.15 K (Hartree): -453.922746
Free energy at 298.15 K (Hartree): -453.964187
Heat capacity at 298.15 K (cal/mol K): 27.697
Atomization energy at 0 K (kcal/mol): -1505.355185442
Atomization energy at 298.15 K (kcal/mol): -1513.9012305131
Atomization enthalpy at 298.15 K (kcal/mol): -1522.198154511
Atomization free energy at 298.15 K (kcal/mol): -1402.596821638