Molecule SMILES: CC12CC=C(C=O)C1N2
Rotational constants A, B, C (GHz): 3.48627, 1.172, 0.99408
Dipole moment mu (Debye): 4.1238
Isotropic polarizability alpha (Bohr^3): 80.4
HOMO energy (Hartree): -0.242
LUMO energy (Hartree): -0.0633
HOMO-LUMO gap (Hartree): 0.1788
Electronic spatial extent r2 (Bohr^2): 1217.6326
Zero-point vibrational energy (Hartree): 0.147646
Internal energy at 0 K (Hartree): -401.954213
Internal energy at 298.15 K (Hartree): -401.946009
Enthalpy at 298.15 K (Hartree): -401.945065
Free energy at 298.15 K (Hartree): -401.986947
Heat capacity at 298.15 K (cal/mol K): 31.213
Atomization energy at 0 K (kcal/mol): -1804.660663208
Atomization energy at 298.15 K (kcal/mol): -1815.5109213271
Atomization enthalpy at 298.15 K (kcal/mol): -1825.58683334
Atomization free energy at 298.15 K (kcal/mol): -1682.3240186041