Molecule SMILES: OC1CN=C2NCC12O
Rotational constants A, B, C (GHz): 2.31228, 1.72466, 1.59591
Dipole moment mu (Debye): 2.0146
Isotropic polarizability alpha (Bohr^3): 68.72
HOMO energy (Hartree): -0.2358
LUMO energy (Hartree): 0.0003
HOMO-LUMO gap (Hartree): 0.2361
Electronic spatial extent r2 (Bohr^2): 945.7621
Zero-point vibrational energy (Hartree): 0.136973
Internal energy at 0 K (Hartree): -455.104281
Internal energy at 298.15 K (Hartree): -455.096361
Enthalpy at 298.15 K (Hartree): -455.095417
Free energy at 298.15 K (Hartree): -455.136247
Heat capacity at 298.15 K (cal/mol K): 31.103
Atomization energy at 0 K (kcal/mol): -1613.549659713
Atomization energy at 298.15 K (kcal/mol): -1623.688322626
Atomization enthalpy at 298.15 K (kcal/mol): -1633.171238634
Atomization free energy at 298.15 K (kcal/mol): -1496.8524384921