Molecule SMILES: CC(=O)C(=N)N1CC1
Rotational constants A, B, C (GHz): 3.86633, 1.64692, 1.20698
Dipole moment mu (Debye): 2.2007
Isotropic polarizability alpha (Bohr^3): 68.14
HOMO energy (Hartree): -0.2457
LUMO energy (Hartree): -0.0558
HOMO-LUMO gap (Hartree): 0.1899
Electronic spatial extent r2 (Bohr^2): 987.9393
Zero-point vibrational energy (Hartree): 0.129189
Internal energy at 0 K (Hartree): -379.912849
Internal energy at 298.15 K (Hartree): -379.904496
Enthalpy at 298.15 K (Hartree): -379.903552
Free energy at 298.15 K (Hartree): -379.946273
Heat capacity at 298.15 K (cal/mol K): 29.419
Atomization energy at 0 K (kcal/mol): -1533.948260536
Atomization energy at 298.15 K (kcal/mol): -1542.926659308
Atomization enthalpy at 298.15 K (kcal/mol): -1551.81720682
Atomization free energy at 298.15 K (kcal/mol): -1427.549089514