Molecule SMILES: CC12C3C4OC1CC4N23
Rotational constants A, B, C (GHz): 2.93832, 1.9701, 1.87893
Dipole moment mu (Debye): 0.3701
Isotropic polarizability alpha (Bohr^3): 72.59
HOMO energy (Hartree): -0.2355
LUMO energy (Hartree): 0.0877
HOMO-LUMO gap (Hartree): 0.3232
Electronic spatial extent r2 (Bohr^2): 852.5053
Zero-point vibrational energy (Hartree): 0.150546
Internal energy at 0 K (Hartree): -401.916838
Internal energy at 298.15 K (Hartree): -401.910524
Enthalpy at 298.15 K (Hartree): -401.90958
Free energy at 298.15 K (Hartree): -401.947129
Heat capacity at 298.15 K (cal/mol K): 26.842
Atomization energy at 0 K (kcal/mol): -1781.2075143331
Atomization energy at 298.15 K (kcal/mol): -1793.243764462
Atomization enthalpy at 298.15 K (kcal/mol): -1803.319676475
Atomization free energy at 298.15 K (kcal/mol): -1657.337865242