Molecule SMILES: CCC12CC3N1CC23O
Rotational constants A, B, C (GHz): 2.69985, 1.39282, 1.34348
Dipole moment mu (Debye): 1.4429
Isotropic polarizability alpha (Bohr^3): 79.37
HOMO energy (Hartree): -0.24
LUMO energy (Hartree): 0.0743
HOMO-LUMO gap (Hartree): 0.3142
Electronic spatial extent r2 (Bohr^2): 1098.7666
Zero-point vibrational energy (Hartree): 0.170202
Internal energy at 0 K (Hartree): -403.06197
Internal energy at 298.15 K (Hartree): -403.053424
Enthalpy at 298.15 K (Hartree): -403.052479
Free energy at 298.15 K (Hartree): -403.094899
Heat capacity at 298.15 K (cal/mol K): 33.283
Atomization energy at 0 K (kcal/mol): -1871.936530607
Atomization energy at 298.15 K (kcal/mol): -1884.3492861361
Atomization enthalpy at 298.15 K (kcal/mol): -1895.61056265
Atomization free energy at 298.15 K (kcal/mol): -1736.3512884861