Molecule SMILES: CCC1(C)OC(=N)C1O
Rotational constants A, B, C (GHz): 2.33547, 1.25837, 1.17253
Dipole moment mu (Debye): 1.751
Isotropic polarizability alpha (Bohr^3): 76.6
HOMO energy (Hartree): -0.2663
LUMO energy (Hartree): 0.0159
HOMO-LUMO gap (Hartree): 0.2822
Electronic spatial extent r2 (Bohr^2): 1211.8205
Zero-point vibrational energy (Hartree): 0.168605
Internal energy at 0 K (Hartree): -440.294187
Internal energy at 298.15 K (Hartree): -440.284161
Enthalpy at 298.15 K (Hartree): -440.283217
Free energy at 298.15 K (Hartree): -440.329035
Heat capacity at 298.15 K (cal/mol K): 36.674
Atomization energy at 0 K (kcal/mol): -1880.9789352971
Atomization energy at 298.15 K (kcal/mol): -1892.462349997
Atomization enthalpy at 298.15 K (kcal/mol): -1903.72425402
Atomization free energy at 298.15 K (kcal/mol): -1746.341859275