Molecule SMILES: CCCc1cocn1
Rotational constants A, B, C (GHz): 6.73402, 1.04443, 0.96049
Dipole moment mu (Debye): 1.1964
Isotropic polarizability alpha (Bohr^3): 69.87
HOMO energy (Hartree): -0.2386
LUMO energy (Hartree): 0.0071
HOMO-LUMO gap (Hartree): 0.2456
Electronic spatial extent r2 (Bohr^2): 1224.0002
Zero-point vibrational energy (Hartree): 0.143294
Internal energy at 0 K (Hartree): -363.903602
Internal energy at 298.15 K (Hartree): -363.895877
Enthalpy at 298.15 K (Hartree): -363.894933
Free energy at 298.15 K (Hartree): -363.936431
Heat capacity at 298.15 K (cal/mol K): 27.766
Atomization energy at 0 K (kcal/mol): -1676.749856157
Atomization energy at 298.15 K (kcal/mol): -1687.011510834
Atomization enthalpy at 298.15 K (kcal/mol): -1696.495054351
Atomization free energy at 298.15 K (kcal/mol): -1563.5999433131