Molecule SMILES: CCN=C1OCC1C#N
Rotational constants A, B, C (GHz): 2.69346, 1.03337, 0.81336
Dipole moment mu (Debye): 3.7556
Isotropic polarizability alpha (Bohr^3): 77.14
HOMO energy (Hartree): -0.2713
LUMO energy (Hartree): -0.0008
HOMO-LUMO gap (Hartree): 0.2706
Electronic spatial extent r2 (Bohr^2): 1424.901
Zero-point vibrational energy (Hartree): 0.135469
Internal energy at 0 K (Hartree): -418.012832
Internal energy at 298.15 K (Hartree): -418.003715
Enthalpy at 298.15 K (Hartree): -418.002771
Free energy at 298.15 K (Hartree): -418.048162
Heat capacity at 298.15 K (cal/mol K): 31.649
Atomization energy at 0 K (kcal/mol): -1692.840441935
Atomization energy at 298.15 K (kcal/mol): -1702.228604084
Atomization enthalpy at 298.15 K (kcal/mol): -1711.711520092
Atomization free energy at 298.15 K (kcal/mol): -1578.510184662