Molecule SMILES: CN1C=CC(=O)C2CC12
Rotational constants A, B, C (GHz): 3.2744, 1.4252, 1.08136
Dipole moment mu (Debye): 5.7511
Isotropic polarizability alpha (Bohr^3): 81.89
HOMO energy (Hartree): -0.2023
LUMO energy (Hartree): -0.0213
HOMO-LUMO gap (Hartree): 0.181
Electronic spatial extent r2 (Bohr^2): 1116.9851
Zero-point vibrational energy (Hartree): 0.149321
Internal energy at 0 K (Hartree): -401.969742
Internal energy at 298.15 K (Hartree): -401.961789
Enthalpy at 298.15 K (Hartree): -401.960845
Free energy at 298.15 K (Hartree): -402.002275
Heat capacity at 298.15 K (cal/mol K): 30.459
Atomization energy at 0 K (kcal/mol): -1814.405250469
Atomization energy at 298.15 K (kcal/mol): -1825.4130133471
Atomization enthalpy at 298.15 K (kcal/mol): -1835.48892536
Atomization free energy at 298.15 K (kcal/mol): -1691.942476556