Molecule SMILES: CCC(=NO)CC#N
Rotational constants A, B, C (GHz): 2.64678, 1.55178, 1.06227
Dipole moment mu (Debye): 3.3164
Isotropic polarizability alpha (Bohr^3): 68.44
HOMO energy (Hartree): -0.2646
LUMO energy (Hartree): -0.0094
HOMO-LUMO gap (Hartree): 0.2551
Electronic spatial extent r2 (Bohr^2): 1089.843
Zero-point vibrational energy (Hartree): 0.128611
Internal energy at 0 K (Hartree): -379.901562
Internal energy at 298.15 K (Hartree): -379.89259
Enthalpy at 298.15 K (Hartree): -379.891645
Free energy at 298.15 K (Hartree): -379.935869
Heat capacity at 298.15 K (cal/mol K): 31.419
Atomization energy at 0 K (kcal/mol): -1526.8655664531
Atomization energy at 298.15 K (kcal/mol): -1535.455537154
Atomization enthalpy at 298.15 K (kcal/mol): -1544.345457157
Atomization free energy at 298.15 K (kcal/mol): -1421.0204858781