Molecule SMILES: C1CC12CC=CN2C=O
Rotational constants A, B, C (GHz): 2.41656, 1.6689, 1.07935
Dipole moment mu (Debye): 3.8994
Isotropic polarizability alpha (Bohr^3): 80.89
HOMO energy (Hartree): -0.2066
LUMO energy (Hartree): -0.0024
HOMO-LUMO gap (Hartree): 0.2042
Electronic spatial extent r2 (Bohr^2): 1114.8015
Zero-point vibrational energy (Hartree): 0.148408
Internal energy at 0 K (Hartree): -401.967605
Internal energy at 298.15 K (Hartree): -401.959685
Enthalpy at 298.15 K (Hartree): -401.958741
Free energy at 298.15 K (Hartree): -402.00041
Heat capacity at 298.15 K (cal/mol K): 30.46
Atomization energy at 0 K (kcal/mol): -1813.064263736
Atomization energy at 298.15 K (kcal/mol): -1824.092734411
Atomization enthalpy at 298.15 K (kcal/mol): -1834.168646424
Atomization free energy at 298.15 K (kcal/mol): -1690.772172271