Molecule SMILES: CCN1CCNC1=O
Rotational constants A, B, C (GHz): 3.18385, 1.83614, 1.3068
Dipole moment mu (Debye): 3.7629
Isotropic polarizability alpha (Bohr^3): 68.68
HOMO energy (Hartree): -0.229
LUMO energy (Hartree): 0.0655
HOMO-LUMO gap (Hartree): 0.2945
Electronic spatial extent r2 (Bohr^2): 972.3837
Zero-point vibrational energy (Hartree): 0.156157
Internal energy at 0 K (Hartree): -381.176943
Internal energy at 298.15 K (Hartree): -381.168907
Enthalpy at 298.15 K (Hartree): -381.167963
Free energy at 298.15 K (Hartree): -381.209888
Heat capacity at 298.15 K (cal/mol K): 29.131
Atomization energy at 0 K (kcal/mol): -1699.327002468
Atomization energy at 298.15 K (kcal/mol): -1710.281427081
Atomization enthalpy at 298.15 K (kcal/mol): -1720.357966603
Atomization free energy at 298.15 K (kcal/mol): -1579.256292863