Molecule SMILES: O=C1NC=CCC1C#N
Rotational constants A, B, C (GHz): 2.03698, 1.84452, 1.28196
Dipole moment mu (Debye): 4.7761
Isotropic polarizability alpha (Bohr^3): 71.35
HOMO energy (Hartree): -0.2392
LUMO energy (Hartree): -0.0319
HOMO-LUMO gap (Hartree): 0.2073
Electronic spatial extent r2 (Bohr^2): 1008.1969
Zero-point vibrational energy (Hartree): 0.114745
Internal energy at 0 K (Hartree): -416.86729
Internal energy at 298.15 K (Hartree): -416.859588
Enthalpy at 298.15 K (Hartree): -416.858644
Free energy at 298.15 K (Hartree): -416.899812
Heat capacity at 298.15 K (cal/mol K): 28.653
Atomization energy at 0 K (kcal/mol): -1601.8541469711
Atomization energy at 298.15 K (kcal/mol): -1610.353128867
Atomization enthalpy at 298.15 K (kcal/mol): -1618.650052865
Atomization free energy at 298.15 K (kcal/mol): -1499.132806198