Molecule SMILES: NC(C#N)C1OCC=C1
Rotational constants A, B, C (GHz): 3.48569, 1.12905, 1.04544
Dipole moment mu (Debye): 6.1509
Isotropic polarizability alpha (Bohr^3): 74.07
HOMO energy (Hartree): -0.2503
LUMO energy (Hartree): -0.0105
HOMO-LUMO gap (Hartree): 0.2398
Electronic spatial extent r2 (Bohr^2): 1178.5397
Zero-point vibrational energy (Hartree): 0.136627
Internal energy at 0 K (Hartree): -418.008901
Internal energy at 298.15 K (Hartree): -418.000319
Enthalpy at 298.15 K (Hartree): -417.999374
Free energy at 298.15 K (Hartree): -418.042633
Heat capacity at 298.15 K (cal/mol K): 31.244
Atomization energy at 0 K (kcal/mol): -1690.373704056
Atomization energy at 298.15 K (kcal/mol): -1700.09758352
Atomization enthalpy at 298.15 K (kcal/mol): -1709.579872019
Atomization free energy at 298.15 K (kcal/mol): -1575.040687401