Molecule SMILES: C(C1CO1)C1=NC=CO1
Rotational constants A, B, C (GHz): 4.96035, 0.92988, 0.8946
Dipole moment mu (Debye): 2.4516
Isotropic polarizability alpha (Bohr^3): 70.74
HOMO energy (Hartree): -0.2398
LUMO energy (Hartree): 0.004
HOMO-LUMO gap (Hartree): 0.2438
Electronic spatial extent r2 (Bohr^2): 1310.4062
Zero-point vibrational energy (Hartree): 0.125146
Internal energy at 0 K (Hartree): -437.891392
Internal energy at 298.15 K (Hartree): -437.883703
Enthalpy at 298.15 K (Hartree): -437.882758
Free energy at 298.15 K (Hartree): -437.925123
Heat capacity at 298.15 K (cal/mol K): 27.72
Atomization energy at 0 K (kcal/mol): -1628.90668747
Atomization energy at 298.15 K (kcal/mol): -1638.302379727
Atomization enthalpy at 298.15 K (kcal/mol): -1647.191672221
Atomization free energy at 298.15 K (kcal/mol): -1520.310607439