Molecule SMILES: NC1CC(O)C=C1C#N
Rotational constants A, B, C (GHz): 2.8261, 1.23637, 1.03189
Dipole moment mu (Debye): 3.6753
Isotropic polarizability alpha (Bohr^3): 77.56
HOMO energy (Hartree): -0.2464
LUMO energy (Hartree): -0.0543
HOMO-LUMO gap (Hartree): 0.1921
Electronic spatial extent r2 (Bohr^2): 1174.9997
Zero-point vibrational energy (Hartree): 0.137397
Internal energy at 0 K (Hartree): -418.025181
Internal energy at 298.15 K (Hartree): -418.016547
Enthalpy at 298.15 K (Hartree): -418.015603
Free energy at 298.15 K (Hartree): -418.058586
Heat capacity at 298.15 K (cal/mol K): 32.22
Atomization energy at 0 K (kcal/mol): -1700.589550576
Atomization energy at 298.15 K (kcal/mol): -1710.280799572
Atomization enthalpy at 298.15 K (kcal/mol): -1719.76371558
Atomization free energy at 298.15 K (kcal/mol): -1585.051338478