Molecule SMILES: CC1COC(=N)C1CO
Rotational constants A, B, C (GHz): 2.32687, 1.48234, 1.04899
Dipole moment mu (Debye): 3.9122
Isotropic polarizability alpha (Bohr^3): 75.65
HOMO energy (Hartree): -0.2507
LUMO energy (Hartree): 0.0184
HOMO-LUMO gap (Hartree): 0.2691
Electronic spatial extent r2 (Bohr^2): 1187.1848
Zero-point vibrational energy (Hartree): 0.172497
Internal energy at 0 K (Hartree): -440.311019
Internal energy at 298.15 K (Hartree): -440.302323
Enthalpy at 298.15 K (Hartree): -440.301379
Free energy at 298.15 K (Hartree): -440.344323
Heat capacity at 298.15 K (cal/mol K): 33.2
Atomization energy at 0 K (kcal/mol): -1891.541166785
Atomization energy at 298.15 K (kcal/mol): -1903.859168455
Atomization enthalpy at 298.15 K (kcal/mol): -1915.121072478
Atomization free energy at 298.15 K (kcal/mol): -1755.935216867