Molecule SMILES: CC1(CCO)CC(=N)O1
Rotational constants A, B, C (GHz): 3.00091, 0.93335, 0.83097
Dipole moment mu (Debye): 1.5159
Isotropic polarizability alpha (Bohr^3): 76.84
HOMO energy (Hartree): -0.2603
LUMO energy (Hartree): 0.0281
HOMO-LUMO gap (Hartree): 0.2883
Electronic spatial extent r2 (Bohr^2): 1446.0493
Zero-point vibrational energy (Hartree): 0.169394
Internal energy at 0 K (Hartree): -440.289412
Internal energy at 298.15 K (Hartree): -440.279729
Enthalpy at 298.15 K (Hartree): -440.278785
Free energy at 298.15 K (Hartree): -440.324331
Heat capacity at 298.15 K (cal/mol K): 35.748
Atomization energy at 0 K (kcal/mol): -1877.9825798221
Atomization energy at 298.15 K (kcal/mol): -1889.681230109
Atomization enthalpy at 298.15 K (kcal/mol): -1900.9431341321
Atomization free energy at 298.15 K (kcal/mol): -1743.390056939