Molecule SMILES: C1C2NC2C2OC1C=C2
Rotational constants A, B, C (GHz): 2.70842, 2.04343, 1.75278
Dipole moment mu (Debye): 1.4766
Isotropic polarizability alpha (Bohr^3): 73.63
HOMO energy (Hartree): -0.2359
LUMO energy (Hartree): 0.0184
HOMO-LUMO gap (Hartree): 0.2542
Electronic spatial extent r2 (Bohr^2): 865.7607
Zero-point vibrational energy (Hartree): 0.151697
Internal energy at 0 K (Hartree): -401.921109
Internal energy at 298.15 K (Hartree): -401.914792
Enthalpy at 298.15 K (Hartree): -401.913848
Free energy at 298.15 K (Hartree): -401.951389
Heat capacity at 298.15 K (cal/mol K): 27.042
Atomization energy at 0 K (kcal/mol): -1783.887605272
Atomization energy at 298.15 K (kcal/mol): -1795.921972874
Atomization enthalpy at 298.15 K (kcal/mol): -1805.997884887
Atomization free energy at 298.15 K (kcal/mol): -1660.011053582