Molecule SMILES: CC1COC(=N)C1(C)O
Rotational constants A, B, C (GHz): 2.26219, 1.6563, 1.22004
Dipole moment mu (Debye): 2.4754
Isotropic polarizability alpha (Bohr^3): 75.55
HOMO energy (Hartree): -0.2663
LUMO energy (Hartree): 0.0221
HOMO-LUMO gap (Hartree): 0.2884
Electronic spatial extent r2 (Bohr^2): 1102.3709
Zero-point vibrational energy (Hartree): 0.170458
Internal energy at 0 K (Hartree): -440.316082
Internal energy at 298.15 K (Hartree): -440.306875
Enthalpy at 298.15 K (Hartree): -440.305931
Free energy at 298.15 K (Hartree): -440.349396
Heat capacity at 298.15 K (cal/mol K): 35.349
Atomization energy at 0 K (kcal/mol): -1894.718244852
Atomization energy at 298.15 K (kcal/mol): -1906.715589423
Atomization enthalpy at 298.15 K (kcal/mol): -1917.977493446
Atomization free energy at 298.15 K (kcal/mol): -1759.118570024