Molecule SMILES: CC1CC(O)C(=N)O1
Rotational constants A, B, C (GHz): 3.55123, 1.71976, 1.25634
Dipole moment mu (Debye): 2.8907
Isotropic polarizability alpha (Bohr^3): 65.76
HOMO energy (Hartree): -0.266
LUMO energy (Hartree): 0.0212
HOMO-LUMO gap (Hartree): 0.2871
Electronic spatial extent r2 (Bohr^2): 970.1869
Zero-point vibrational energy (Hartree): 0.142743
Internal energy at 0 K (Hartree): -401.027851
Internal energy at 298.15 K (Hartree): -401.020106
Enthalpy at 298.15 K (Hartree): -401.019162
Free energy at 298.15 K (Hartree): -401.059835
Heat capacity at 298.15 K (cal/mol K): 29.282
Atomization energy at 0 K (kcal/mol): -1618.0413691351
Atomization energy at 298.15 K (kcal/mol): -1628.289846123
Atomization enthalpy at 298.15 K (kcal/mol): -1637.77338964
Atomization free energy at 298.15 K (kcal/mol): -1504.1051875141