Molecule SMILES: CC12CCC3C1N2C3=O
Rotational constants A, B, C (GHz): 2.82359, 1.70985, 1.39036
Dipole moment mu (Debye): 4.3565
Isotropic polarizability alpha (Bohr^3): 75.07
HOMO energy (Hartree): -0.2356
LUMO energy (Hartree): 0.0008
HOMO-LUMO gap (Hartree): 0.2365
Electronic spatial extent r2 (Bohr^2): 985.2407
Zero-point vibrational energy (Hartree): 0.1488
Internal energy at 0 K (Hartree): -401.952192
Internal energy at 298.15 K (Hartree): -401.944733
Enthalpy at 298.15 K (Hartree): -401.943789
Free energy at 298.15 K (Hartree): -401.983795
Heat capacity at 298.15 K (cal/mol K): 29.628
Atomization energy at 0 K (kcal/mol): -1803.3924675191
Atomization energy at 298.15 K (kcal/mol): -1814.7102198431
Atomization enthalpy at 298.15 K (kcal/mol): -1824.786131856
Atomization free energy at 298.15 K (kcal/mol): -1680.3461102361