Molecule SMILES: CN1C2C3C(CO)C2C13
Rotational constants A, B, C (GHz): 4.66002, 0.98785, 0.93743
Dipole moment mu (Debye): 1.3867
Isotropic polarizability alpha (Bohr^3): 80.03
HOMO energy (Hartree): -0.2096
LUMO energy (Hartree): 0.0728
HOMO-LUMO gap (Hartree): 0.2824
Electronic spatial extent r2 (Bohr^2): 1316.9428
Zero-point vibrational energy (Hartree): 0.170373
Internal energy at 0 K (Hartree): -403.035151
Internal energy at 298.15 K (Hartree): -403.02678
Enthalpy at 298.15 K (Hartree): -403.025836
Free energy at 298.15 K (Hartree): -403.068139
Heat capacity at 298.15 K (cal/mol K): 32.329
Atomization energy at 0 K (kcal/mol): -1855.107366736
Atomization energy at 298.15 K (kcal/mol): -1867.62993634
Atomization enthalpy at 298.15 K (kcal/mol): -1878.891840363
Atomization free energy at 298.15 K (kcal/mol): -1719.559147646