Molecule SMILES: OCC1=CC(=N)OC=C1
Rotational constants A, B, C (GHz): 3.00476, 1.2461, 0.88567
Dipole moment mu (Debye): 4.7878
Isotropic polarizability alpha (Bohr^3): 78.03
HOMO energy (Hartree): -0.2079
LUMO energy (Hartree): -0.0371
HOMO-LUMO gap (Hartree): 0.1708
Electronic spatial extent r2 (Bohr^2): 1245.1977
Zero-point vibrational energy (Hartree): 0.124751
Internal energy at 0 K (Hartree): -437.910809
Internal energy at 298.15 K (Hartree): -437.902617
Enthalpy at 298.15 K (Hartree): -437.901673
Free energy at 298.15 K (Hartree): -437.944007
Heat capacity at 298.15 K (cal/mol K): 30.318
Atomization energy at 0 K (kcal/mol): -1641.091029723
Atomization energy at 298.15 K (kcal/mol): -1650.1710849531
Atomization enthalpy at 298.15 K (kcal/mol): -1659.0610049561
Atomization free energy at 298.15 K (kcal/mol): -1532.160487395