Molecule SMILES: C(COCC#N)C#N
Rotational constants A, B, C (GHz): 14.4893, 0.65679, 0.63581
Dipole moment mu (Debye): 1.4805
Isotropic polarizability alpha (Bohr^3): 63.93
HOMO energy (Hartree): -0.3054
LUMO energy (Hartree): -0.0066
HOMO-LUMO gap (Hartree): 0.2988
Electronic spatial extent r2 (Bohr^2): 1599.1345
Zero-point vibrational energy (Hartree): 0.105994
Internal energy at 0 K (Hartree): -378.731013
Internal energy at 298.15 K (Hartree): -378.722394
Enthalpy at 298.15 K (Hartree): -378.72145
Free energy at 298.15 K (Hartree): -378.765501
Heat capacity at 298.15 K (cal/mol K): 28.172
Atomization energy at 0 K (kcal/mol): -1420.187153926
Atomization energy at 298.15 K (kcal/mol): -1427.221529816
Atomization enthalpy at 298.15 K (kcal/mol): -1434.926085318
Atomization free energy at 298.15 K (kcal/mol): -1327.826614252