Molecule SMILES: CC1CNC(=O)CC=C1
Rotational constants A, B, C (GHz): 3.11066, 1.22492, 0.96756
Dipole moment mu (Debye): 3.8303
Isotropic polarizability alpha (Bohr^3): 81.65
HOMO energy (Hartree): -0.2324
LUMO energy (Hartree): 0.0111
HOMO-LUMO gap (Hartree): 0.2435
Electronic spatial extent r2 (Bohr^2): 1254.8687
Zero-point vibrational energy (Hartree): 0.172691
Internal energy at 0 K (Hartree): -403.196564
Internal energy at 298.15 K (Hartree): -403.187895
Enthalpy at 298.15 K (Hartree): -403.186951
Free energy at 298.15 K (Hartree): -403.229965
Heat capacity at 298.15 K (cal/mol K): 33.307
Atomization energy at 0 K (kcal/mol): -1956.395476953
Atomization energy at 298.15 K (kcal/mol): -1968.7310488751
Atomization enthalpy at 298.15 K (kcal/mol): -1979.992952898
Atomization free energy at 298.15 K (kcal/mol): -1821.10641908