Molecule SMILES: CN=C1CCC(=O)N1
Rotational constants A, B, C (GHz): 4.21841, 1.49668, 1.12789
Dipole moment mu (Debye): 1.0326
Isotropic polarizability alpha (Bohr^3): 69.19
HOMO energy (Hartree): -0.2477
LUMO energy (Hartree): -0.0062
HOMO-LUMO gap (Hartree): 0.2415
Electronic spatial extent r2 (Bohr^2): 1028.2759
Zero-point vibrational energy (Hartree): 0.131438
Internal energy at 0 K (Hartree): -379.983207
Internal energy at 298.15 K (Hartree): -379.975305
Enthalpy at 298.15 K (Hartree): -379.974361
Free energy at 298.15 K (Hartree): -380.016603
Heat capacity at 298.15 K (cal/mol K): 27.936
Atomization energy at 0 K (kcal/mol): -1578.098538758
Atomization energy at 298.15 K (kcal/mol): -1587.359944089
Atomization enthalpy at 298.15 K (kcal/mol): -1596.250491601
Atomization free energy at 298.15 K (kcal/mol): -1471.681797484