Molecule SMILES: C1C2C1C1CC2OC=N1
Rotational constants A, B, C (GHz): 2.62545, 2.04481, 1.96889
Dipole moment mu (Debye): 2.192
Isotropic polarizability alpha (Bohr^3): 73.04
HOMO energy (Hartree): -0.2449
LUMO energy (Hartree): 0.0239
HOMO-LUMO gap (Hartree): 0.2688
Electronic spatial extent r2 (Bohr^2): 840.1044
Zero-point vibrational energy (Hartree): 0.152189
Internal energy at 0 K (Hartree): -401.947972
Internal energy at 298.15 K (Hartree): -401.941871
Enthalpy at 298.15 K (Hartree): -401.940926
Free energy at 298.15 K (Hartree): -401.978011
Heat capacity at 298.15 K (cal/mol K): 26.432
Atomization energy at 0 K (kcal/mol): -1800.7443795391
Atomization energy at 298.15 K (kcal/mol): -1812.9142890851
Atomization enthalpy at 298.15 K (kcal/mol): -1822.989573589
Atomization free energy at 298.15 K (kcal/mol): -1676.7165981801