Molecule SMILES: OC1C2NC2(C#N)C1O
Rotational constants A, B, C (GHz): 3.30115, 1.27033, 1.08471
Dipole moment mu (Debye): 3.0458
Isotropic polarizability alpha (Bohr^3): 67.16
HOMO energy (Hartree): -0.2616
LUMO energy (Hartree): -0.0032
HOMO-LUMO gap (Hartree): 0.2583
Electronic spatial extent r2 (Bohr^2): 1086.6543
Zero-point vibrational energy (Hartree): 0.112709
Internal energy at 0 K (Hartree): -453.902126
Internal energy at 298.15 K (Hartree): -453.893894
Enthalpy at 298.15 K (Hartree): -453.89295
Free energy at 298.15 K (Hartree): -453.935402
Heat capacity at 298.15 K (cal/mol K): 30.446
Atomization energy at 0 K (kcal/mol): -1487.0381977321
Atomization energy at 298.15 K (kcal/mol): -1495.203972349
Atomization enthalpy at 298.15 K (kcal/mol): -1503.500896347
Atomization free energy at 298.15 K (kcal/mol): -1384.533975073