Molecule SMILES: C1CC12C(=O)C=CCN2
Rotational constants A, B, C (GHz): 2.52317, 1.81258, 1.19667
Dipole moment mu (Debye): 3.7816
Isotropic polarizability alpha (Bohr^3): 79.43
HOMO energy (Hartree): -0.2179
LUMO energy (Hartree): -0.0477
HOMO-LUMO gap (Hartree): 0.1701
Electronic spatial extent r2 (Bohr^2): 1043.8801
Zero-point vibrational energy (Hartree): 0.149148
Internal energy at 0 K (Hartree): -401.957115
Internal energy at 298.15 K (Hartree): -401.94943
Enthalpy at 298.15 K (Hartree): -401.948485
Free energy at 298.15 K (Hartree): -401.989161
Heat capacity at 298.15 K (cal/mol K): 30.441
Atomization energy at 0 K (kcal/mol): -1806.481694326
Atomization energy at 298.15 K (kcal/mol): -1817.657629616
Atomization enthalpy at 298.15 K (kcal/mol): -1827.73291412
Atomization free energy at 298.15 K (kcal/mol): -1683.71332353