Molecule SMILES: O=CCCN1CC1C#N
Rotational constants A, B, C (GHz): 3.35987, 0.76048, 0.66743
Dipole moment mu (Debye): 3.6841
Isotropic polarizability alpha (Bohr^3): 75.29
HOMO energy (Hartree): -0.2603
LUMO energy (Hartree): -0.0323
HOMO-LUMO gap (Hartree): 0.228
Electronic spatial extent r2 (Bohr^2): 1619.2299
Zero-point vibrational energy (Hartree): 0.134141
Internal energy at 0 K (Hartree): -417.99192
Internal energy at 298.15 K (Hartree): -417.982642
Enthalpy at 298.15 K (Hartree): -417.981698
Free energy at 298.15 K (Hartree): -418.027596
Heat capacity at 298.15 K (cal/mol K): 32.006
Atomization energy at 0 K (kcal/mol): -1679.717973727
Atomization energy at 298.15 K (kcal/mol): -1689.0051069271
Atomization enthalpy at 298.15 K (kcal/mol): -1698.488022935
Atomization free energy at 298.15 K (kcal/mol): -1565.6048345681