Molecule SMILES: CCc1cnoc1N
Rotational constants A, B, C (GHz): 3.25493, 1.7649, 1.24621
Dipole moment mu (Debye): 3.8481
Isotropic polarizability alpha (Bohr^3): 67.43
HOMO energy (Hartree): -0.2101
LUMO energy (Hartree): 0.0143
HOMO-LUMO gap (Hartree): 0.2244
Electronic spatial extent r2 (Bohr^2): 975.6925
Zero-point vibrational energy (Hartree): 0.131061
Internal energy at 0 K (Hartree): -379.924404
Internal energy at 298.15 K (Hartree): -379.916424
Enthalpy at 298.15 K (Hartree): -379.91548
Free energy at 298.15 K (Hartree): -379.957309
Heat capacity at 298.15 K (cal/mol K): 28.981
Atomization energy at 0 K (kcal/mol): -1541.199127031
Atomization energy at 298.15 K (kcal/mol): -1550.41158666
Atomization enthalpy at 298.15 K (kcal/mol): -1559.302134172
Atomization free energy at 298.15 K (kcal/mol): -1434.4742788381