Molecule SMILES: O=C1CC(O1)C#N
Rotational constants A, B, C (GHz): 8.31485, 1.70163, 1.60861
Dipole moment mu (Debye): 3.6205
Isotropic polarizability alpha (Bohr^3): 48.21
HOMO energy (Hartree): -0.3048
LUMO energy (Hartree): -0.0226
HOMO-LUMO gap (Hartree): 0.2823
Electronic spatial extent r2 (Bohr^2): 716.9356
Zero-point vibrational energy (Hartree): 0.066943
Internal energy at 0 K (Hartree): -359.342366
Internal energy at 298.15 K (Hartree): -359.336482
Enthalpy at 298.15 K (Hartree): -359.335537
Free energy at 298.15 K (Hartree): -359.372435
Heat capacity at 298.15 K (cal/mol K): 20.402
Atomization energy at 0 K (kcal/mol): -1092.7692729601
Atomization energy at 298.15 K (kcal/mol): -1097.96504748
Atomization enthalpy at 298.15 K (kcal/mol): -1103.297618962
Atomization free energy at 298.15 K (kcal/mol): -1026.8714153251