Molecule SMILES: CCN=C1C(=O)CCN1
Rotational constants A, B, C (GHz): 2.90151, 1.12932, 0.8833
Dipole moment mu (Debye): 5.0785
Isotropic polarizability alpha (Bohr^3): 81.3
HOMO energy (Hartree): -0.2271
LUMO energy (Hartree): -0.0492
HOMO-LUMO gap (Hartree): 0.1779
Electronic spatial extent r2 (Bohr^2): 1357.7094
Zero-point vibrational energy (Hartree): 0.159564
Internal energy at 0 K (Hartree): -419.237415
Internal energy at 298.15 K (Hartree): -419.228218
Enthalpy at 298.15 K (Hartree): -419.227273
Free energy at 298.15 K (Hartree): -419.272168
Heat capacity at 298.15 K (cal/mol K): 33.166
Atomization energy at 0 K (kcal/mol): -1833.425675768
Atomization energy at 298.15 K (kcal/mol): -1844.5407426851
Atomization enthalpy at 298.15 K (kcal/mol): -1855.209023194
Atomization free energy at 298.15 K (kcal/mol): -1705.36238403