Molecule SMILES: CC1OC=NCC1(C)O
Rotational constants A, B, C (GHz): 2.1909, 1.76594, 1.26463
Dipole moment mu (Debye): 1.7295
Isotropic polarizability alpha (Bohr^3): 74.73
HOMO energy (Hartree): -0.2408
LUMO energy (Hartree): 0.0245
HOMO-LUMO gap (Hartree): 0.2653
Electronic spatial extent r2 (Bohr^2): 1070.8194
Zero-point vibrational energy (Hartree): 0.170297
Internal energy at 0 K (Hartree): -440.305533
Internal energy at 298.15 K (Hartree): -440.296319
Enthalpy at 298.15 K (Hartree): -440.295375
Free energy at 298.15 K (Hartree): -440.338801
Heat capacity at 298.15 K (cal/mol K): 35.146
Atomization energy at 0 K (kcal/mol): -1888.0986524111
Atomization energy at 298.15 K (kcal/mol): -1900.0916044191
Atomization enthalpy at 298.15 K (kcal/mol): -1911.353508442
Atomization free energy at 298.15 K (kcal/mol): -1752.470112169