Molecule SMILES: CC1C2CCC12C(N)=O
Rotational constants A, B, C (GHz): 2.58436, 1.33085, 1.13137
Dipole moment mu (Debye): 3.3007
Isotropic polarizability alpha (Bohr^3): 80.32
HOMO energy (Hartree): -0.2387
LUMO energy (Hartree): 0.0267
HOMO-LUMO gap (Hartree): 0.2654
Electronic spatial extent r2 (Bohr^2): 1183.0698
Zero-point vibrational energy (Hartree): 0.171279
Internal energy at 0 K (Hartree): -403.163952
Internal energy at 298.15 K (Hartree): -403.154865
Enthalpy at 298.15 K (Hartree): -403.153921
Free energy at 298.15 K (Hartree): -403.197595
Heat capacity at 298.15 K (cal/mol K): 34.668
Atomization energy at 0 K (kcal/mol): -1935.9311534451
Atomization energy at 298.15 K (kcal/mol): -1948.0044266051
Atomization enthalpy at 298.15 K (kcal/mol): -1959.266330628
Atomization free energy at 298.15 K (kcal/mol): -1800.7939527501