Molecule SMILES: CC1CC(=O)N1C(C)=N
Rotational constants A, B, C (GHz): 2.04875, 1.71593, 1.00642
Dipole moment mu (Debye): 1.206
Isotropic polarizability alpha (Bohr^3): 79.93
HOMO energy (Hartree): -0.2482
LUMO energy (Hartree): -0.0131
HOMO-LUMO gap (Hartree): 0.2351
Electronic spatial extent r2 (Bohr^2): 1201.0682
Zero-point vibrational energy (Hartree): 0.158594
Internal energy at 0 K (Hartree): -419.25597
Internal energy at 298.15 K (Hartree): -419.246586
Enthalpy at 298.15 K (Hartree): -419.245642
Free energy at 298.15 K (Hartree): -419.290438
Heat capacity at 298.15 K (cal/mol K): 34.054
Atomization energy at 0 K (kcal/mol): -1845.069105263
Atomization energy at 298.15 K (kcal/mol): -1856.066827997
Atomization enthalpy at 298.15 K (kcal/mol): -1866.735736015
Atomization free energy at 298.15 K (kcal/mol): -1716.82697346