Molecule SMILES: CC12OC3C4C1N4C23C
Rotational constants A, B, C (GHz): 2.33888, 2.11708, 1.75123
Dipole moment mu (Debye): 0.6548
Isotropic polarizability alpha (Bohr^3): 73.54
HOMO energy (Hartree): -0.2403
LUMO energy (Hartree): 0.0713
HOMO-LUMO gap (Hartree): 0.3116
Electronic spatial extent r2 (Bohr^2): 902.4876
Zero-point vibrational energy (Hartree): 0.147069
Internal energy at 0 K (Hartree): -401.869367
Internal energy at 298.15 K (Hartree): -401.861893
Enthalpy at 298.15 K (Hartree): -401.860949
Free energy at 298.15 K (Hartree): -401.90077
Heat capacity at 298.15 K (cal/mol K): 29.963
Atomization energy at 0 K (kcal/mol): -1751.4190345941
Atomization energy at 298.15 K (kcal/mol): -1762.727374283
Atomization enthalpy at 298.15 K (kcal/mol): -1772.803286296
Atomization free energy at 298.15 K (kcal/mol): -1628.2471755111