Molecule SMILES: OCC(=N)N1CC1C#N
Rotational constants A, B, C (GHz): 3.02755, 1.09592, 0.90788
Dipole moment mu (Debye): 4.7228
Isotropic polarizability alpha (Bohr^3): 71.78
HOMO energy (Hartree): -0.2654
LUMO energy (Hartree): -0.016
HOMO-LUMO gap (Hartree): 0.2493
Electronic spatial extent r2 (Bohr^2): 1264.1124
Zero-point vibrational energy (Hartree): 0.123493
Internal energy at 0 K (Hartree): -434.042311
Internal energy at 298.15 K (Hartree): -434.033398
Enthalpy at 298.15 K (Hartree): -434.032453
Free energy at 298.15 K (Hartree): -434.076682
Heat capacity at 298.15 K (cal/mol K): 31.771
Atomization energy at 0 K (kcal/mol): -1562.734608402
Atomization energy at 298.15 K (kcal/mol): -1571.361602134
Atomization enthalpy at 298.15 K (kcal/mol): -1580.250894628
Atomization free energy at 298.15 K (kcal/mol): -1454.1799439651