Molecule SMILES: NC1C(O)C2OC12C#N
Rotational constants A, B, C (GHz): 3.43718, 1.25522, 1.09077
Dipole moment mu (Debye): 2.4234
Isotropic polarizability alpha (Bohr^3): 66.99
HOMO energy (Hartree): -0.2674
LUMO energy (Hartree): -0.012
HOMO-LUMO gap (Hartree): 0.2554
Electronic spatial extent r2 (Bohr^2): 1087.461
Zero-point vibrational energy (Hartree): 0.112534
Internal energy at 0 K (Hartree): -453.902015
Internal energy at 298.15 K (Hartree): -453.893921
Enthalpy at 298.15 K (Hartree): -453.892977
Free energy at 298.15 K (Hartree): -453.934634
Heat capacity at 298.15 K (cal/mol K): 30.392
Atomization energy at 0 K (kcal/mol): -1486.9685442331
Atomization energy at 298.15 K (kcal/mol): -1495.220915092
Atomization enthalpy at 298.15 K (kcal/mol): -1503.51783909
Atomization free energy at 298.15 K (kcal/mol): -1384.052048161