Molecule SMILES: CNC1(C#N)C(O)C1O
Rotational constants A, B, C (GHz): 2.07989, 1.43265, 1.16109
Dipole moment mu (Debye): 4.3435
Isotropic polarizability alpha (Bohr^3): 69.88
HOMO energy (Hartree): -0.2268
LUMO energy (Hartree): 0.0096
HOMO-LUMO gap (Hartree): 0.2365
Electronic spatial extent r2 (Bohr^2): 1134.3551
Zero-point vibrational energy (Hartree): 0.134071
Internal energy at 0 K (Hartree): -455.111158
Internal energy at 298.15 K (Hartree): -455.101358
Enthalpy at 298.15 K (Hartree): -455.100414
Free energy at 298.15 K (Hartree): -455.145729
Heat capacity at 298.15 K (cal/mol K): 35.215
Atomization energy at 0 K (kcal/mol): -1617.865039106
Atomization energy at 298.15 K (kcal/mol): -1626.823985099
Atomization enthalpy at 298.15 K (kcal/mol): -1636.306901107
Atomization free energy at 298.15 K (kcal/mol): -1502.80247883