Molecule SMILES: CC1C2N1CCNC2=O
Rotational constants A, B, C (GHz): 2.43945, 1.57463, 1.03615
Dipole moment mu (Debye): 3.2703
Isotropic polarizability alpha (Bohr^3): 76.89
HOMO energy (Hartree): -0.2301
LUMO energy (Hartree): 0.0189
HOMO-LUMO gap (Hartree): 0.249
Electronic spatial extent r2 (Bohr^2): 1169.779
Zero-point vibrational energy (Hartree): 0.161195
Internal energy at 0 K (Hartree): -419.224618
Internal energy at 298.15 K (Hartree): -419.216333
Enthalpy at 298.15 K (Hartree): -419.215389
Free energy at 298.15 K (Hartree): -419.257576
Heat capacity at 298.15 K (cal/mol K): 31.599
Atomization energy at 0 K (kcal/mol): -1825.3954430951
Atomization energy at 298.15 K (kcal/mol): -1837.0827982201
Atomization enthalpy at 298.15 K (kcal/mol): -1847.751706238
Atomization free energy at 298.15 K (kcal/mol): -1696.205772702