Molecule SMILES: CCC(O)C#N
Rotational constants A, B, C (GHz): 7.1361, 2.21726, 1.80468
Dipole moment mu (Debye): 3.3465
Isotropic polarizability alpha (Bohr^3): 50.37
HOMO energy (Hartree): -0.3028
LUMO energy (Hartree): 0.0117
HOMO-LUMO gap (Hartree): 0.3145
Electronic spatial extent r2 (Bohr^2): 670.8765
Zero-point vibrational energy (Hartree): 0.107081
Internal energy at 0 K (Hartree): -286.50404
Internal energy at 298.15 K (Hartree): -286.497024
Enthalpy at 298.15 K (Hartree): -286.49608
Free energy at 298.15 K (Hartree): -286.534653
Heat capacity at 298.15 K (cal/mol K): 24.136
Atomization energy at 0 K (kcal/mol): -1234.059826909
Atomization energy at 298.15 K (kcal/mol): -1241.210919473
Atomization enthalpy at 298.15 K (kcal/mol): -1248.323733988
Atomization free energy at 298.15 K (kcal/mol): -1151.144552703