Molecule SMILES: CC1C2C1N1CC(=O)C21
Rotational constants A, B, C (GHz): 3.22682, 1.32833, 1.19872
Dipole moment mu (Debye): 2.3305
Isotropic polarizability alpha (Bohr^3): 75.67
HOMO energy (Hartree): -0.233
LUMO energy (Hartree): -0.0313
HOMO-LUMO gap (Hartree): 0.2017
Electronic spatial extent r2 (Bohr^2): 1099.3247
Zero-point vibrational energy (Hartree): 0.147372
Internal energy at 0 K (Hartree): -401.890994
Internal energy at 298.15 K (Hartree): -401.883324
Enthalpy at 298.15 K (Hartree): -401.88238
Free energy at 298.15 K (Hartree): -401.923077
Heat capacity at 298.15 K (cal/mol K): 30.107
Atomization energy at 0 K (kcal/mol): -1764.990171737
Atomization energy at 298.15 K (kcal/mol): -1776.1755196621
Atomization enthalpy at 298.15 K (kcal/mol): -1786.251431675
Atomization free energy at 298.15 K (kcal/mol): -1642.245018774