Molecule SMILES: OCC1CN1C(=O)C#N
Rotational constants A, B, C (GHz): 3.69538, 0.9594, 0.80211
Dipole moment mu (Debye): 3.8276
Isotropic polarizability alpha (Bohr^3): 69.52
HOMO energy (Hartree): -0.2835
LUMO energy (Hartree): -0.0748
HOMO-LUMO gap (Hartree): 0.2087
Electronic spatial extent r2 (Bohr^2): 1354.2291
Zero-point vibrational energy (Hartree): 0.11125
Internal energy at 0 K (Hartree): -453.935922
Internal energy at 298.15 K (Hartree): -453.926827
Enthalpy at 298.15 K (Hartree): -453.925882
Free energy at 298.15 K (Hartree): -453.970892
Heat capacity at 298.15 K (cal/mol K): 31.225
Atomization energy at 0 K (kcal/mol): -1508.2454918961
Atomization energy at 298.15 K (kcal/mol): -1515.869726246
Atomization enthalpy at 298.15 K (kcal/mol): -1524.166022735
Atomization free energy at 298.15 K (kcal/mol): -1406.804269483