Molecule SMILES: OCCC12NC1CC=C2
Rotational constants A, B, C (GHz): 4.23896, 0.91848, 0.83924
Dipole moment mu (Debye): 0.559
Isotropic polarizability alpha (Bohr^3): 80.33
HOMO energy (Hartree): -0.2285
LUMO energy (Hartree): 0.017
HOMO-LUMO gap (Hartree): 0.2456
Electronic spatial extent r2 (Bohr^2): 1412.8536
Zero-point vibrational energy (Hartree): 0.171651
Internal energy at 0 K (Hartree): -403.124002
Internal energy at 298.15 K (Hartree): -403.115323
Enthalpy at 298.15 K (Hartree): -403.114379
Free energy at 298.15 K (Hartree): -403.157626
Heat capacity at 298.15 K (cal/mol K): 33.095
Atomization energy at 0 K (kcal/mol): -1910.862168895
Atomization energy at 298.15 K (kcal/mol): -1923.191465727
Atomization enthalpy at 298.15 K (kcal/mol): -1934.45336975
Atomization free energy at 298.15 K (kcal/mol): -1775.713045529