Molecule SMILES: CC1C2CC1C(=N)O2
Rotational constants A, B, C (GHz): 4.28891, 1.73594, 1.6223
Dipole moment mu (Debye): 3.2046
Isotropic polarizability alpha (Bohr^3): 69.56
HOMO energy (Hartree): -0.2519
LUMO energy (Hartree): 0.0336
HOMO-LUMO gap (Hartree): 0.2855
Electronic spatial extent r2 (Bohr^2): 862.0266
Zero-point vibrational energy (Hartree): 0.144186
Internal energy at 0 K (Hartree): -363.856813
Internal energy at 298.15 K (Hartree): -363.850128
Enthalpy at 298.15 K (Hartree): -363.849184
Free energy at 298.15 K (Hartree): -363.887383
Heat capacity at 298.15 K (cal/mol K): 26.662
Atomization energy at 0 K (kcal/mol): -1647.3893375561
Atomization energy at 298.15 K (kcal/mol): -1658.3036015931
Atomization enthalpy at 298.15 K (kcal/mol): -1667.78714511
Atomization free energy at 298.15 K (kcal/mol): -1532.8218818811