Molecule SMILES: CC1CC=CNC(=O)N1
Rotational constants A, B, C (GHz): 2.21285, 1.6345, 0.98762
Dipole moment mu (Debye): 3.1425
Isotropic polarizability alpha (Bohr^3): 79.1
HOMO energy (Hartree): -0.2114
LUMO energy (Hartree): 0.0175
HOMO-LUMO gap (Hartree): 0.229
Electronic spatial extent r2 (Bohr^2): 1197.7662
Zero-point vibrational energy (Hartree): 0.162146
Internal energy at 0 K (Hartree): -419.26598
Internal energy at 298.15 K (Hartree): -419.25753
Enthalpy at 298.15 K (Hartree): -419.256586
Free energy at 298.15 K (Hartree): -419.299035
Heat capacity at 298.15 K (cal/mol K): 32.479
Atomization energy at 0 K (kcal/mol): -1851.3504703531
Atomization energy at 298.15 K (kcal/mol): -1862.934286493
Atomization enthalpy at 298.15 K (kcal/mol): -1873.6031945111
Atomization free energy at 298.15 K (kcal/mol): -1722.2216683331