Molecule SMILES: CC1C2CC(C=O)=CN12
Rotational constants A, B, C (GHz): 3.46778, 1.11249, 1.09632
Dipole moment mu (Debye): 3.1075
Isotropic polarizability alpha (Bohr^3): 82.05
HOMO energy (Hartree): -0.2301
LUMO energy (Hartree): -0.0533
HOMO-LUMO gap (Hartree): 0.1768
Electronic spatial extent r2 (Bohr^2): 1183.9883
Zero-point vibrational energy (Hartree): 0.147857
Internal energy at 0 K (Hartree): -401.948265
Internal energy at 298.15 K (Hartree): -401.940116
Enthalpy at 298.15 K (Hartree): -401.939172
Free energy at 298.15 K (Hartree): -401.981058
Heat capacity at 298.15 K (cal/mol K): 30.749
Atomization energy at 0 K (kcal/mol): -1800.9282396761
Atomization energy at 298.15 K (kcal/mol): -1811.8130107901
Atomization enthalpy at 298.15 K (kcal/mol): -1821.888922803
Atomization free energy at 298.15 K (kcal/mol): -1678.6286181031