Molecule SMILES: C(CCOC=O)CC#N
Rotational constants A, B, C (GHz): 9.53662, 0.42593, 0.42102
Dipole moment mu (Debye): 0.3771
Isotropic polarizability alpha (Bohr^3): 75.34
HOMO energy (Hartree): -0.2873
LUMO energy (Hartree): -0.0008
HOMO-LUMO gap (Hartree): 0.2866
Electronic spatial extent r2 (Bohr^2): 2410.3684
Zero-point vibrational energy (Hartree): 0.145971
Internal energy at 0 K (Hartree): -439.125522
Internal energy at 298.15 K (Hartree): -439.115427
Enthalpy at 298.15 K (Hartree): -439.114483
Free energy at 298.15 K (Hartree): -439.162917
Heat capacity at 298.15 K (cal/mol K): 33.518
Atomization energy at 0 K (kcal/mol): -1775.4827497261
Atomization energy at 298.15 K (kcal/mol): -1785.1457608171
Atomization enthalpy at 298.15 K (kcal/mol): -1795.22167283
Atomization free energy at 298.15 K (kcal/mol): -1655.814900899