Molecule SMILES: CC1(C)OC=NCC1O
Rotational constants A, B, C (GHz): 2.23185, 1.70689, 1.43059
Dipole moment mu (Debye): 1.6627
Isotropic polarizability alpha (Bohr^3): 74.61
HOMO energy (Hartree): -0.248
LUMO energy (Hartree): 0.0216
HOMO-LUMO gap (Hartree): 0.2696
Electronic spatial extent r2 (Bohr^2): 1035.7411
Zero-point vibrational energy (Hartree): 0.170435
Internal energy at 0 K (Hartree): -440.306388
Internal energy at 298.15 K (Hartree): -440.297277
Enthalpy at 298.15 K (Hartree): -440.296333
Free energy at 298.15 K (Hartree): -440.339615
Heat capacity at 298.15 K (cal/mol K): 34.948
Atomization energy at 0 K (kcal/mol): -1888.6351726061
Atomization energy at 298.15 K (kcal/mol): -1900.692758041
Atomization enthalpy at 298.15 K (kcal/mol): -1911.954662064
Atomization free energy at 298.15 K (kcal/mol): -1752.980904495