Molecule SMILES: CC(C)C1OCC(=N)O1
Rotational constants A, B, C (GHz): 3.02484, 1.14311, 1.02528
Dipole moment mu (Debye): 2.11
Isotropic polarizability alpha (Bohr^3): 76.67
HOMO energy (Hartree): -0.2675
LUMO energy (Hartree): 0.0221
HOMO-LUMO gap (Hartree): 0.2896
Electronic spatial extent r2 (Bohr^2): 1268.7439
Zero-point vibrational energy (Hartree): 0.170414
Internal energy at 0 K (Hartree): -440.313035
Internal energy at 298.15 K (Hartree): -440.303789
Enthalpy at 298.15 K (Hartree): -440.302844
Free energy at 298.15 K (Hartree): -440.34735
Heat capacity at 298.15 K (cal/mol K): 33.998
Atomization energy at 0 K (kcal/mol): -1892.8062249291
Atomization energy at 298.15 K (kcal/mol): -1904.779096649
Atomization enthalpy at 298.15 K (kcal/mol): -1916.040373163
Atomization free energy at 298.15 K (kcal/mol): -1757.8346866101