Molecule SMILES: C1CC12COC(=N2)CO
Rotational constants A, B, C (GHz): 3.37555, 1.14449, 0.92805
Dipole moment mu (Debye): 3.003
Isotropic polarizability alpha (Bohr^3): 74.7
HOMO energy (Hartree): -0.2367
LUMO energy (Hartree): 0.0181
HOMO-LUMO gap (Hartree): 0.2548
Electronic spatial extent r2 (Bohr^2): 1270.6336
Zero-point vibrational energy (Hartree): 0.147631
Internal energy at 0 K (Hartree): -439.085734
Internal energy at 298.15 K (Hartree): -439.077147
Enthalpy at 298.15 K (Hartree): -439.076202
Free energy at 298.15 K (Hartree): -439.119569
Heat capacity at 298.15 K (cal/mol K): 31.555
Atomization energy at 0 K (kcal/mol): -1750.515421634
Atomization energy at 298.15 K (kcal/mol): -1761.1247162971
Atomization enthalpy at 298.15 K (kcal/mol): -1771.200000801
Atomization free energy at 298.15 K (kcal/mol): -1628.613640767