Molecule SMILES: CC1(COC1=N)C1CO1
Rotational constants A, B, C (GHz): 2.79772, 1.27866, 1.16312
Dipole moment mu (Debye): 0.7813
Isotropic polarizability alpha (Bohr^3): 72.49
HOMO energy (Hartree): -0.2675
LUMO energy (Hartree): 0.0216
HOMO-LUMO gap (Hartree): 0.289
Electronic spatial extent r2 (Bohr^2): 1130.7635
Zero-point vibrational energy (Hartree): 0.147045
Internal energy at 0 K (Hartree): -439.058181
Internal energy at 298.15 K (Hartree): -439.049558
Enthalpy at 298.15 K (Hartree): -439.048614
Free energy at 298.15 K (Hartree): -439.091896
Heat capacity at 298.15 K (cal/mol K): 31.773
Atomization energy at 0 K (kcal/mol): -1733.225666157
Atomization energy at 298.15 K (kcal/mol): -1743.812370496
Atomization enthalpy at 298.15 K (kcal/mol): -1753.888282509
Atomization free energy at 298.15 K (kcal/mol): -1611.24858421