Molecule SMILES: CC1(OCC(=N)O1)C#N
Rotational constants A, B, C (GHz): 2.68607, 1.3792, 1.26485
Dipole moment mu (Debye): 2.9076
Isotropic polarizability alpha (Bohr^3): 67.08
HOMO energy (Hartree): -0.2909
LUMO energy (Hartree): -0.0038
HOMO-LUMO gap (Hartree): 0.2871
Electronic spatial extent r2 (Bohr^2): 1052.8992
Zero-point vibrational energy (Hartree): 0.111681
Internal energy at 0 K (Hartree): -453.969851
Internal energy at 298.15 K (Hartree): -453.961604
Enthalpy at 298.15 K (Hartree): -453.96066
Free energy at 298.15 K (Hartree): -454.002879
Heat capacity at 298.15 K (cal/mol K): 30.158
Atomization energy at 0 K (kcal/mol): -1529.5362447571
Atomization energy at 298.15 K (kcal/mol): -1537.6926067391
Atomization enthalpy at 298.15 K (kcal/mol): -1545.9895307371
Atomization free energy at 298.15 K (kcal/mol): -1426.8763998661