Molecule SMILES: CN1C2C3C1C2C31CO1
Rotational constants A, B, C (GHz): 5.51439, 1.11828, 1.11308
Dipole moment mu (Debye): 1.7607
Isotropic polarizability alpha (Bohr^3): 76.91
HOMO energy (Hartree): -0.2175
LUMO energy (Hartree): 0.087
HOMO-LUMO gap (Hartree): 0.3046
Electronic spatial extent r2 (Bohr^2): 1143.8538
Zero-point vibrational energy (Hartree): 0.147031
Internal energy at 0 K (Hartree): -401.814884
Internal energy at 298.15 K (Hartree): -401.807582
Enthalpy at 298.15 K (Hartree): -401.806637
Free energy at 298.15 K (Hartree): -401.846336
Heat capacity at 298.15 K (cal/mol K): 29.36
Atomization energy at 0 K (kcal/mol): -1717.230461747
Atomization energy at 298.15 K (kcal/mol): -1728.6467329841
Atomization enthalpy at 298.15 K (kcal/mol): -1738.722017488
Atomization free energy at 298.15 K (kcal/mol): -1594.089350605