Molecule SMILES: CC1OC=NC1(C)CO
Rotational constants A, B, C (GHz): 2.49768, 1.39847, 1.1505
Dipole moment mu (Debye): 2.1838
Isotropic polarizability alpha (Bohr^3): 74.75
HOMO energy (Hartree): -0.2502
LUMO energy (Hartree): 0.0137
HOMO-LUMO gap (Hartree): 0.264
Electronic spatial extent r2 (Bohr^2): 1152.3536
Zero-point vibrational energy (Hartree): 0.170721
Internal energy at 0 K (Hartree): -440.30584
Internal energy at 298.15 K (Hartree): -440.296673
Enthalpy at 298.15 K (Hartree): -440.295728
Free energy at 298.15 K (Hartree): -440.339827
Heat capacity at 298.15 K (cal/mol K): 34.613
Atomization energy at 0 K (kcal/mol): -1888.291297674
Atomization energy at 298.15 K (kcal/mol): -1900.3137426051
Atomization enthalpy at 298.15 K (kcal/mol): -1911.575019119
Atomization free energy at 298.15 K (kcal/mol): -1753.1139364031