Molecule SMILES: OC12C3CN(C13)C21CC1
Rotational constants A, B, C (GHz): 2.53339, 1.97945, 1.42509
Dipole moment mu (Debye): 0.9975
Isotropic polarizability alpha (Bohr^3): 75.41
HOMO energy (Hartree): -0.2208
LUMO energy (Hartree): 0.0641
HOMO-LUMO gap (Hartree): 0.2849
Electronic spatial extent r2 (Bohr^2): 954.601
Zero-point vibrational energy (Hartree): 0.147756
Internal energy at 0 K (Hartree): -401.844484
Internal energy at 298.15 K (Hartree): -401.837147
Enthalpy at 298.15 K (Hartree): -401.836202
Free energy at 298.15 K (Hartree): -401.875726
Heat capacity at 298.15 K (cal/mol K): 30.259
Atomization energy at 0 K (kcal/mol): -1735.804728147
Atomization energy at 298.15 K (kcal/mol): -1747.1990365691
Atomization enthalpy at 298.15 K (kcal/mol): -1757.274321073
Atomization free energy at 298.15 K (kcal/mol): -1612.5318401151