Molecule SMILES: C1C2NC3CN=COC123
Rotational constants A, B, C (GHz): 3.15266, 1.82115, 1.28978
Dipole moment mu (Debye): 1.119
Isotropic polarizability alpha (Bohr^3): 72.32
HOMO energy (Hartree): -0.2174
LUMO energy (Hartree): 0.017
HOMO-LUMO gap (Hartree): 0.2344
Electronic spatial extent r2 (Bohr^2): 955.8173
Zero-point vibrational energy (Hartree): 0.138873
Internal energy at 0 K (Hartree): -417.959501
Internal energy at 298.15 K (Hartree): -417.95268
Enthalpy at 298.15 K (Hartree): -417.951736
Free energy at 298.15 K (Hartree): -417.990804
Heat capacity at 298.15 K (cal/mol K): 27.313
Atomization energy at 0 K (kcal/mol): -1659.374759456
Atomization energy at 298.15 K (kcal/mol): -1670.203682269
Atomization enthalpy at 298.15 K (kcal/mol): -1679.686598277
Atomization free energy at 298.15 K (kcal/mol): -1542.5175234401