Molecule SMILES: CCc1nc(co1)C
Rotational constants A, B, C (GHz): 5.64006, 1.27039, 1.12226
Dipole moment mu (Debye): 1.046
Isotropic polarizability alpha (Bohr^3): 71.27
HOMO energy (Hartree): -0.2268
LUMO energy (Hartree): 0.0137
HOMO-LUMO gap (Hartree): 0.2405
Electronic spatial extent r2 (Bohr^2): 1107.1733
Zero-point vibrational energy (Hartree): 0.14229
Internal energy at 0 K (Hartree): -363.915636
Internal energy at 298.15 K (Hartree): -363.907486
Enthalpy at 298.15 K (Hartree): -363.906542
Free energy at 298.15 K (Hartree): -363.948859
Heat capacity at 298.15 K (cal/mol K): 29.031
Atomization energy at 0 K (kcal/mol): -1684.301299463
Atomization energy at 298.15 K (kcal/mol): -1694.296262815
Atomization enthalpy at 298.15 K (kcal/mol): -1703.779806332
Atomization free energy at 298.15 K (kcal/mol): -1571.398625165