Molecule SMILES: CN1C2CCC12C(N)=O
Rotational constants A, B, C (GHz): 2.66216, 1.4331, 1.13258
Dipole moment mu (Debye): 3.2447
Isotropic polarizability alpha (Bohr^3): 76.73
HOMO energy (Hartree): -0.2351
LUMO energy (Hartree): 0.0199
HOMO-LUMO gap (Hartree): 0.2551
Electronic spatial extent r2 (Bohr^2): 1136.6669
Zero-point vibrational energy (Hartree): 0.159298
Internal energy at 0 K (Hartree): -419.200936
Internal energy at 298.15 K (Hartree): -419.191965
Enthalpy at 298.15 K (Hartree): -419.191021
Free energy at 298.15 K (Hartree): -419.234547
Heat capacity at 298.15 K (cal/mol K): 33.815
Atomization energy at 0 K (kcal/mol): -1810.5347749571
Atomization energy at 298.15 K (kcal/mol): -1821.791658908
Atomization enthalpy at 298.15 K (kcal/mol): -1832.460566926
Atomization free energy at 298.15 K (kcal/mol): -1681.7548679411