Molecule SMILES: CC12OCC11CCC2N1
Rotational constants A, B, C (GHz): 2.62981, 1.967, 1.56346
Dipole moment mu (Debye): 1.5181
Isotropic polarizability alpha (Bohr^3): 78.95
HOMO energy (Hartree): -0.2366
LUMO energy (Hartree): 0.0458
HOMO-LUMO gap (Hartree): 0.2824
Electronic spatial extent r2 (Bohr^2): 944.8117
Zero-point vibrational energy (Hartree): 0.171945
Internal energy at 0 K (Hartree): -403.017368
Internal energy at 298.15 K (Hartree): -403.009967
Enthalpy at 298.15 K (Hartree): -403.009022
Free energy at 298.15 K (Hartree): -403.048496
Heat capacity at 298.15 K (cal/mol K): 31.173
Atomization energy at 0 K (kcal/mol): -1843.948374189
Atomization energy at 298.15 K (kcal/mol): -1857.0796275231
Atomization enthalpy at 298.15 K (kcal/mol): -1868.340904037
Atomization free energy at 298.15 K (kcal/mol): -1707.232988359