Molecule SMILES: C(C1CN1)C1=NC=CO1
Rotational constants A, B, C (GHz): 4.69246, 0.9616, 0.91243
Dipole moment mu (Debye): 1.7148
Isotropic polarizability alpha (Bohr^3): 74.13
HOMO energy (Hartree): -0.241
LUMO energy (Hartree): 0.0028
HOMO-LUMO gap (Hartree): 0.2439
Electronic spatial extent r2 (Bohr^2): 1303.2533
Zero-point vibrational energy (Hartree): 0.138026
Internal energy at 0 K (Hartree): -418.010443
Internal energy at 298.15 K (Hartree): -418.002642
Enthalpy at 298.15 K (Hartree): -418.001698
Free energy at 298.15 K (Hartree): -418.044558
Heat capacity at 298.15 K (cal/mol K): 28.414
Atomization energy at 0 K (kcal/mol): -1691.341322934
Atomization energy at 298.15 K (kcal/mol): -1701.555286927
Atomization enthalpy at 298.15 K (kcal/mol): -1711.038202935
Atomization free energy at 298.15 K (kcal/mol): -1576.248642226