Molecule SMILES: CC12OC3CC4C1N4C23
Rotational constants A, B, C (GHz): 3.1275, 2.02688, 1.61556
Dipole moment mu (Debye): 0.2124
Isotropic polarizability alpha (Bohr^3): 73.17
HOMO energy (Hartree): -0.236
LUMO energy (Hartree): 0.0627
HOMO-LUMO gap (Hartree): 0.2986
Electronic spatial extent r2 (Bohr^2): 880.1464
Zero-point vibrational energy (Hartree): 0.149655
Internal energy at 0 K (Hartree): -401.900707
Internal energy at 298.15 K (Hartree): -401.894164
Enthalpy at 298.15 K (Hartree): -401.89322
Free energy at 298.15 K (Hartree): -401.931155
Heat capacity at 298.15 K (cal/mol K): 27.559
Atomization energy at 0 K (kcal/mol): -1771.0851666541
Atomization energy at 298.15 K (kcal/mol): -1782.977717222
Atomization enthalpy at 298.15 K (kcal/mol): -1793.053629235
Atomization free energy at 298.15 K (kcal/mol): -1647.314036476