Molecule SMILES: CC1OC(=N)C(C)C1O
Rotational constants A, B, C (GHz): 2.25117, 1.57989, 1.15983
Dipole moment mu (Debye): 3.6797
Isotropic polarizability alpha (Bohr^3): 75.93
HOMO energy (Hartree): -0.2533
LUMO energy (Hartree): 0.0295
HOMO-LUMO gap (Hartree): 0.2828
Electronic spatial extent r2 (Bohr^2): 1133.8729
Zero-point vibrational energy (Hartree): 0.170674
Internal energy at 0 K (Hartree): -440.310505
Internal energy at 298.15 K (Hartree): -440.301093
Enthalpy at 298.15 K (Hartree): -440.300149
Free energy at 298.15 K (Hartree): -440.344586
Heat capacity at 298.15 K (cal/mol K): 35.164
Atomization energy at 0 K (kcal/mol): -1891.218627159
Atomization energy at 298.15 K (kcal/mol): -1903.0873323851
Atomization enthalpy at 298.15 K (kcal/mol): -1914.349236408
Atomization free energy at 298.15 K (kcal/mol): -1756.100251734