Molecule SMILES: CC1CC2(CN2)C(=O)N1
Rotational constants A, B, C (GHz): 2.50788, 1.54768, 1.16374
Dipole moment mu (Debye): 4.9351
Isotropic polarizability alpha (Bohr^3): 76.17
HOMO energy (Hartree): -0.2326
LUMO energy (Hartree): 0.0251
HOMO-LUMO gap (Hartree): 0.2577
Electronic spatial extent r2 (Bohr^2): 1114.346
Zero-point vibrational energy (Hartree): 0.160937
Internal energy at 0 K (Hartree): -419.230492
Internal energy at 298.15 K (Hartree): -419.222102
Enthalpy at 298.15 K (Hartree): -419.221158
Free energy at 298.15 K (Hartree): -419.263633
Heat capacity at 298.15 K (cal/mol K): 32.202
Atomization energy at 0 K (kcal/mol): -1829.0814309611
Atomization energy at 298.15 K (kcal/mol): -1840.7028976411
Atomization enthalpy at 298.15 K (kcal/mol): -1851.371805659
Atomization free energy at 298.15 K (kcal/mol): -1700.0065947151