Molecule SMILES: CC1(CO1)C1COC1=N
Rotational constants A, B, C (GHz): 2.90572, 1.23311, 1.11166
Dipole moment mu (Debye): 0.7706
Isotropic polarizability alpha (Bohr^3): 72.51
HOMO energy (Hartree): -0.2664
LUMO energy (Hartree): 0.0187
HOMO-LUMO gap (Hartree): 0.2852
Electronic spatial extent r2 (Bohr^2): 1157.398
Zero-point vibrational energy (Hartree): 0.146832
Internal energy at 0 K (Hartree): -439.062212
Internal energy at 298.15 K (Hartree): -439.053598
Enthalpy at 298.15 K (Hartree): -439.052653
Free energy at 298.15 K (Hartree): -439.096173
Heat capacity at 298.15 K (cal/mol K): 31.795
Atomization energy at 0 K (kcal/mol): -1735.7551549361
Atomization energy at 298.15 K (kcal/mol): -1746.3475068561
Atomization enthalpy at 298.15 K (kcal/mol): -1756.42279136
Atomization free energy at 298.15 K (kcal/mol): -1613.9324402031