Molecule SMILES: OCC1(CC(=N)O1)C#N
Rotational constants A, B, C (GHz): 2.4883, 1.33485, 1.0563
Dipole moment mu (Debye): 3.1999
Isotropic polarizability alpha (Bohr^3): 67.96
HOMO energy (Hartree): -0.291
LUMO energy (Hartree): -0.0115
HOMO-LUMO gap (Hartree): 0.2795
Electronic spatial extent r2 (Bohr^2): 1139.8075
Zero-point vibrational energy (Hartree): 0.111695
Internal energy at 0 K (Hartree): -453.944775
Internal energy at 298.15 K (Hartree): -453.936282
Enthalpy at 298.15 K (Hartree): -453.935337
Free energy at 298.15 K (Hartree): -453.97832
Heat capacity at 298.15 K (cal/mol K): 30.874
Atomization energy at 0 K (kcal/mol): -1513.800829073
Atomization energy at 298.15 K (kcal/mol): -1521.802823841
Atomization enthalpy at 298.15 K (kcal/mol): -1530.09912033
Atomization free energy at 298.15 K (kcal/mol): -1411.465406335