Molecule SMILES: CCC(O)C(N)C#N
Rotational constants A, B, C (GHz): 3.62974, 1.24893, 0.98702
Dipole moment mu (Debye): 3.9344
Isotropic polarizability alpha (Bohr^3): 68.88
HOMO energy (Hartree): -0.2699
LUMO energy (Hartree): 0.0273
HOMO-LUMO gap (Hartree): 0.2972
Electronic spatial extent r2 (Bohr^2): 1184.1433
Zero-point vibrational energy (Hartree): 0.152681
Internal energy at 0 K (Hartree): -381.128176
Internal energy at 298.15 K (Hartree): -381.118556
Enthalpy at 298.15 K (Hartree): -381.117612
Free energy at 298.15 K (Hartree): -381.162548
Heat capacity at 298.15 K (cal/mol K): 34.138
Atomization energy at 0 K (kcal/mol): -1668.7252710651
Atomization energy at 298.15 K (kcal/mol): -1678.685721422
Atomization enthalpy at 298.15 K (kcal/mol): -1688.762260944
Atomization free energy at 298.15 K (kcal/mol): -1549.550016803