Molecule SMILES: CC12COC3C4C3N1C24
Rotational constants A, B, C (GHz): 3.02146, 2.00402, 1.47589
Dipole moment mu (Debye): 0.8475
Isotropic polarizability alpha (Bohr^3): 73.83
HOMO energy (Hartree): -0.2142
LUMO energy (Hartree): 0.0602
HOMO-LUMO gap (Hartree): 0.2744
Electronic spatial extent r2 (Bohr^2): 915.1214
Zero-point vibrational energy (Hartree): 0.148964
Internal energy at 0 K (Hartree): -401.869039
Internal energy at 298.15 K (Hartree): -401.86207
Enthalpy at 298.15 K (Hartree): -401.861126
Free energy at 298.15 K (Hartree): -401.900027
Heat capacity at 298.15 K (cal/mol K): 28.523
Atomization energy at 0 K (kcal/mol): -1751.2132116421
Atomization energy at 298.15 K (kcal/mol): -1762.8384433761
Atomization enthalpy at 298.15 K (kcal/mol): -1772.914355389
Atomization free energy at 298.15 K (kcal/mol): -1627.7809363241