Molecule SMILES: CCNc1cc(co1)C
Rotational constants A, B, C (GHz): 6.23228, 0.76544, 0.69806
Dipole moment mu (Debye): 1.4302
Isotropic polarizability alpha (Bohr^3): 85.62
HOMO energy (Hartree): -0.1752
LUMO energy (Hartree): 0.0457
HOMO-LUMO gap (Hartree): 0.2209
Electronic spatial extent r2 (Bohr^2): 1674.3742
Zero-point vibrational energy (Hartree): 0.170577
Internal energy at 0 K (Hartree): -403.18079
Internal energy at 298.15 K (Hartree): -403.171139
Enthalpy at 298.15 K (Hartree): -403.170195
Free energy at 298.15 K (Hartree): -403.216122
Heat capacity at 298.15 K (cal/mol K): 34.947
Atomization energy at 0 K (kcal/mol): -1946.497149987
Atomization energy at 298.15 K (kcal/mol): -1958.216508071
Atomization enthalpy at 298.15 K (kcal/mol): -1969.478412094
Atomization free energy at 298.15 K (kcal/mol): -1812.419811993