Molecule SMILES: CC1C2N3CC1C23CO
Rotational constants A, B, C (GHz): 3.98092, 1.15335, 1.09399
Dipole moment mu (Debye): 1.716
Isotropic polarizability alpha (Bohr^3): 78.45
HOMO energy (Hartree): -0.2382
LUMO energy (Hartree): 0.0738
HOMO-LUMO gap (Hartree): 0.312
Electronic spatial extent r2 (Bohr^2): 1193.9371
Zero-point vibrational energy (Hartree): 0.171507
Internal energy at 0 K (Hartree): -403.07956
Internal energy at 298.15 K (Hartree): -403.071122
Enthalpy at 298.15 K (Hartree): -403.070177
Free energy at 298.15 K (Hartree): -403.112705
Heat capacity at 298.15 K (cal/mol K): 32.456
Atomization energy at 0 K (kcal/mol): -1882.9744139171
Atomization energy at 298.15 K (kcal/mol): -1895.4549404181
Atomization enthalpy at 298.15 K (kcal/mol): -1906.716216932
Atomization free energy at 298.15 K (kcal/mol): -1747.52471374