Molecule SMILES: CCN=C1NCC11CO1
Rotational constants A, B, C (GHz): 3.29434, 0.98043, 0.81514
Dipole moment mu (Debye): 3.5178
Isotropic polarizability alpha (Bohr^3): 81.41
HOMO energy (Hartree): -0.2291
LUMO energy (Hartree): 0.0116
HOMO-LUMO gap (Hartree): 0.2408
Electronic spatial extent r2 (Bohr^2): 1457.8088
Zero-point vibrational energy (Hartree): 0.158201
Internal energy at 0 K (Hartree): -419.169243
Internal energy at 298.15 K (Hartree): -419.160044
Enthalpy at 298.15 K (Hartree): -419.159099
Free energy at 298.15 K (Hartree): -419.204029
Heat capacity at 298.15 K (cal/mol K): 33.412
Atomization energy at 0 K (kcal/mol): -1790.64713222
Atomization energy at 298.15 K (kcal/mol): -1801.7609441191
Atomization enthalpy at 298.15 K (kcal/mol): -1812.429224628
Atomization free energy at 298.15 K (kcal/mol): -1662.604548279