Molecule SMILES: CN1C2C3CC1C23C=O
Rotational constants A, B, C (GHz): 3.53958, 1.25389, 1.18303
Dipole moment mu (Debye): 3.7088
Isotropic polarizability alpha (Bohr^3): 78.93
HOMO energy (Hartree): -0.2235
LUMO energy (Hartree): -0.0198
HOMO-LUMO gap (Hartree): 0.2036
Electronic spatial extent r2 (Bohr^2): 1111.0569
Zero-point vibrational energy (Hartree): 0.147391
Internal energy at 0 K (Hartree): -401.887124
Internal energy at 298.15 K (Hartree): -401.879249
Enthalpy at 298.15 K (Hartree): -401.878304
Free energy at 298.15 K (Hartree): -401.919667
Heat capacity at 298.15 K (cal/mol K): 30.049
Atomization energy at 0 K (kcal/mol): -1762.561711907
Atomization energy at 298.15 K (kcal/mol): -1773.6184204871
Atomization enthalpy at 298.15 K (kcal/mol): -1783.693704991
Atomization free energy at 298.15 K (kcal/mol): -1640.105213084