Molecule SMILES: CN=C1CCC(=O)N1C
Rotational constants A, B, C (GHz): 2.78229, 1.38703, 0.95253
Dipole moment mu (Debye): 1.2073
Isotropic polarizability alpha (Bohr^3): 80.71
HOMO energy (Hartree): -0.2385
LUMO energy (Hartree): -0.0011
HOMO-LUMO gap (Hartree): 0.2375
Electronic spatial extent r2 (Bohr^2): 1232.3563
Zero-point vibrational energy (Hartree): 0.159687
Internal energy at 0 K (Hartree): -419.263367
Internal energy at 298.15 K (Hartree): -419.254101
Enthalpy at 298.15 K (Hartree): -419.253156
Free energy at 298.15 K (Hartree): -419.297983
Heat capacity at 298.15 K (cal/mol K): 33.172
Atomization energy at 0 K (kcal/mol): -1849.7107893361
Atomization energy at 298.15 K (kcal/mol): -1860.782558132
Atomization enthalpy at 298.15 K (kcal/mol): -1871.450838641
Atomization free energy at 298.15 K (kcal/mol): -1721.561528865