Molecule SMILES: C1NC11C2COC1C=C2
Rotational constants A, B, C (GHz): 2.80147, 1.82892, 1.62023
Dipole moment mu (Debye): 0.2658
Isotropic polarizability alpha (Bohr^3): 75.09
HOMO energy (Hartree): -0.2301
LUMO energy (Hartree): 0.0044
HOMO-LUMO gap (Hartree): 0.2344
Electronic spatial extent r2 (Bohr^2): 911.5774
Zero-point vibrational energy (Hartree): 0.150372
Internal energy at 0 K (Hartree): -401.906472
Internal energy at 298.15 K (Hartree): -401.899738
Enthalpy at 298.15 K (Hartree): -401.898794
Free energy at 298.15 K (Hartree): -401.937192
Heat capacity at 298.15 K (cal/mol K): 28.122
Atomization energy at 0 K (kcal/mol): -1774.702756039
Atomization energy at 298.15 K (kcal/mol): -1786.4754523881
Atomization enthalpy at 298.15 K (kcal/mol): -1796.551364401
Atomization free energy at 298.15 K (kcal/mol): -1651.102308309