Molecule SMILES: CC1C2C3N1C2C31CO1
Rotational constants A, B, C (GHz): 5.42537, 1.11926, 1.10866
Dipole moment mu (Debye): 3.269
Isotropic polarizability alpha (Bohr^3): 77.34
HOMO energy (Hartree): -0.2322
LUMO energy (Hartree): 0.0743
HOMO-LUMO gap (Hartree): 0.3065
Electronic spatial extent r2 (Bohr^2): 1151.9843
Zero-point vibrational energy (Hartree): 0.1471
Internal energy at 0 K (Hartree): -401.818561
Internal energy at 298.15 K (Hartree): -401.811169
Enthalpy at 298.15 K (Hartree): -401.810225
Free energy at 298.15 K (Hartree): -401.850151
Heat capacity at 298.15 K (cal/mol K): 29.417
Atomization energy at 0 K (kcal/mol): -1719.53781234
Atomization energy at 298.15 K (kcal/mol): -1730.8976077671
Atomization enthalpy at 298.15 K (kcal/mol): -1740.97351978
Atomization free energy at 298.15 K (kcal/mol): -1596.48329744