Molecule SMILES: CC1=CC(=O)C2CC2N1
Rotational constants A, B, C (GHz): 2.49445, 1.63097, 1.08133
Dipole moment mu (Debye): 5.6832
Isotropic polarizability alpha (Bohr^3): 80.89
HOMO energy (Hartree): -0.2051
LUMO energy (Hartree): -0.0203
HOMO-LUMO gap (Hartree): 0.1848
Electronic spatial extent r2 (Bohr^2): 1123.9016
Zero-point vibrational energy (Hartree): 0.148954
Internal energy at 0 K (Hartree): -401.982177
Internal energy at 298.15 K (Hartree): -401.974068
Enthalpy at 298.15 K (Hartree): -401.973124
Free energy at 298.15 K (Hartree): -402.014726
Heat capacity at 298.15 K (cal/mol K): 31.403
Atomization energy at 0 K (kcal/mol): -1822.208324884
Atomization energy at 298.15 K (kcal/mol): -1833.118196358
Atomization enthalpy at 298.15 K (kcal/mol): -1843.194108371
Atomization free energy at 298.15 K (kcal/mol): -1699.755591115