Molecule SMILES: O=C1C=CNCC2OC12
Rotational constants A, B, C (GHz): 2.34127, 1.91881, 1.13625
Dipole moment mu (Debye): 6.3568
Isotropic polarizability alpha (Bohr^3): 73.27
HOMO energy (Hartree): -0.2251
LUMO energy (Hartree): -0.0413
HOMO-LUMO gap (Hartree): 0.1838
Electronic spatial extent r2 (Bohr^2): 1026.4869
Zero-point vibrational energy (Hartree): 0.126315
Internal energy at 0 K (Hartree): -437.882243
Internal energy at 298.15 K (Hartree): -437.874838
Enthalpy at 298.15 K (Hartree): -437.873894
Free energy at 298.15 K (Hartree): -437.914222
Heat capacity at 298.15 K (cal/mol K): 28.508
Atomization energy at 0 K (kcal/mol): -1623.1656076291
Atomization energy at 298.15 K (kcal/mol): -1632.7395124421
Atomization enthalpy at 298.15 K (kcal/mol): -1641.629432445
Atomization free energy at 298.15 K (kcal/mol): -1513.47013183