Molecule SMILES: C1CN2C3C4OC3C1C24
Rotational constants A, B, C (GHz): 3.61828, 1.95031, 1.68217
Dipole moment mu (Debye): 1.5434
Isotropic polarizability alpha (Bohr^3): 72.49
HOMO energy (Hartree): -0.2283
LUMO energy (Hartree): 0.0683
HOMO-LUMO gap (Hartree): 0.2967
Electronic spatial extent r2 (Bohr^2): 844.5336
Zero-point vibrational energy (Hartree): 0.152192
Internal energy at 0 K (Hartree): -401.902304
Internal energy at 298.15 K (Hartree): -401.896601
Enthalpy at 298.15 K (Hartree): -401.895657
Free energy at 298.15 K (Hartree): -401.932124
Heat capacity at 298.15 K (cal/mol K): 24.886
Atomization energy at 0 K (kcal/mol): -1772.087298527
Atomization energy at 298.15 K (kcal/mol): -1784.506956655
Atomization enthalpy at 298.15 K (kcal/mol): -1794.582868668
Atomization free energy at 298.15 K (kcal/mol): -1647.922092697