Molecule SMILES: CC1C2CC2C1C(N)=O
Rotational constants A, B, C (GHz): 2.5489, 1.39445, 1.22075
Dipole moment mu (Debye): 3.3838
Isotropic polarizability alpha (Bohr^3): 78.98
HOMO energy (Hartree): -0.232
LUMO energy (Hartree): 0.0271
HOMO-LUMO gap (Hartree): 0.2591
Electronic spatial extent r2 (Bohr^2): 1132.6924
Zero-point vibrational energy (Hartree): 0.171155
Internal energy at 0 K (Hartree): -403.156384
Internal energy at 298.15 K (Hartree): -403.147258
Enthalpy at 298.15 K (Hartree): -403.146313
Free energy at 298.15 K (Hartree): -403.190519
Heat capacity at 298.15 K (cal/mol K): 34.478
Atomization energy at 0 K (kcal/mol): -1931.1821653331
Atomization energy at 298.15 K (kcal/mol): -1943.2309656421
Atomization enthalpy at 298.15 K (kcal/mol): -1954.492242156
Atomization free energy at 298.15 K (kcal/mol): -1796.3536990661