Molecule SMILES: CC12C3C4N1C2C34O
Rotational constants A, B, C (GHz): 4.97223, 1.79769, 1.74772
Dipole moment mu (Debye): 0.8248
Isotropic polarizability alpha (Bohr^3): 63.97
HOMO energy (Hartree): -0.2086
LUMO energy (Hartree): 0.064
HOMO-LUMO gap (Hartree): 0.2726
Electronic spatial extent r2 (Bohr^2): 795.2689
Zero-point vibrational energy (Hartree): 0.117634
Internal energy at 0 K (Hartree): -362.535608
Internal energy at 298.15 K (Hartree): -362.528888
Enthalpy at 298.15 K (Hartree): -362.527944
Free energy at 298.15 K (Hartree): -362.565953
Heat capacity at 298.15 K (cal/mol K): 26.664
Atomization energy at 0 K (kcal/mol): -1446.1729291251
Atomization energy at 298.15 K (kcal/mol): -1455.288124859
Atomization enthalpy at 298.15 K (kcal/mol): -1463.585676366
Atomization free energy at 298.15 K (kcal/mol): -1344.835245697