Molecule SMILES: O=CNC1COC1C#N
Rotational constants A, B, C (GHz): 2.60797, 1.18546, 0.91527
Dipole moment mu (Debye): 1.7713
Isotropic polarizability alpha (Bohr^3): 67.12
HOMO energy (Hartree): -0.2748
LUMO energy (Hartree): -0.0147
HOMO-LUMO gap (Hartree): 0.2601
Electronic spatial extent r2 (Bohr^2): 1231.5084
Zero-point vibrational energy (Hartree): 0.112631
Internal energy at 0 K (Hartree): -453.952278
Internal energy at 298.15 K (Hartree): -453.943769
Enthalpy at 298.15 K (Hartree): -453.942824
Free energy at 298.15 K (Hartree): -453.986812
Heat capacity at 298.15 K (cal/mol K): 29.46
Atomization energy at 0 K (kcal/mol): -1518.5090291
Atomization energy at 298.15 K (kcal/mol): -1526.500983724
Atomization enthalpy at 298.15 K (kcal/mol): -1534.797280213
Atomization free energy at 298.15 K (kcal/mol): -1416.794212763