Molecule SMILES: NC1(COC1=N)C1CO1
Rotational constants A, B, C (GHz): 2.85509, 1.30958, 1.17854
Dipole moment mu (Debye): 1.787
Isotropic polarizability alpha (Bohr^3): 69.37
HOMO energy (Hartree): -0.2505
LUMO energy (Hartree): 0.0143
HOMO-LUMO gap (Hartree): 0.2648
Electronic spatial extent r2 (Bohr^2): 1098.6886
Zero-point vibrational energy (Hartree): 0.136055
Internal energy at 0 K (Hartree): -455.102824
Internal energy at 298.15 K (Hartree): -455.094433
Enthalpy at 298.15 K (Hartree): -455.093489
Free energy at 298.15 K (Hartree): -455.136052
Heat capacity at 298.15 K (cal/mol K): 31.371
Atomization energy at 0 K (kcal/mol): -1612.6353791
Atomization energy at 298.15 K (kcal/mol): -1622.478485274
Atomization enthalpy at 298.15 K (kcal/mol): -1631.961401282
Atomization free energy at 298.15 K (kcal/mol): -1496.730074237