Molecule SMILES: NC1=COC(=N1)C1CO1
Rotational constants A, B, C (GHz): 5.69125, 0.98506, 0.88992
Dipole moment mu (Debye): 1.5578
Isotropic polarizability alpha (Bohr^3): 70.15
HOMO energy (Hartree): -0.2051
LUMO energy (Hartree): -0.0065
HOMO-LUMO gap (Hartree): 0.1986
Electronic spatial extent r2 (Bohr^2): 1265.4324
Zero-point vibrational energy (Hartree): 0.113566
Internal energy at 0 K (Hartree): -453.946418
Internal energy at 298.15 K (Hartree): -453.938612
Enthalpy at 298.15 K (Hartree): -453.937668
Free energy at 298.15 K (Hartree): -453.979264
Heat capacity at 298.15 K (cal/mol K): 28.81
Atomization energy at 0 K (kcal/mol): -1514.83182636
Atomization energy at 298.15 K (kcal/mol): -1523.264919811
Atomization enthalpy at 298.15 K (kcal/mol): -1531.561843809
Atomization free energy at 298.15 K (kcal/mol): -1412.057774831