Molecule SMILES: C(C1CN1)C1=CN=CO1
Rotational constants A, B, C (GHz): 4.84102, 0.91069, 0.88024
Dipole moment mu (Debye): 2.5029
Isotropic polarizability alpha (Bohr^3): 74.18
HOMO energy (Hartree): -0.2408
LUMO energy (Hartree): 0.0014
HOMO-LUMO gap (Hartree): 0.2422
Electronic spatial extent r2 (Bohr^2): 1340.2572
Zero-point vibrational energy (Hartree): 0.138129
Internal energy at 0 K (Hartree): -418.007972
Internal energy at 298.15 K (Hartree): -418.000218
Enthalpy at 298.15 K (Hartree): -417.999274
Free energy at 298.15 K (Hartree): -418.041602
Heat capacity at 298.15 K (cal/mol K): 28.332
Atomization energy at 0 K (kcal/mol): -1689.790748195
Atomization energy at 298.15 K (kcal/mol): -1700.0342051111
Atomization enthalpy at 298.15 K (kcal/mol): -1709.517121119
Atomization free energy at 298.15 K (kcal/mol): -1574.3937256221