Molecule SMILES: OC12C3CC1N3C21CC1
Rotational constants A, B, C (GHz): 3.06844, 1.6438, 1.35407
Dipole moment mu (Debye): 1.8536
Isotropic polarizability alpha (Bohr^3): 77.09
HOMO energy (Hartree): -0.2472
LUMO energy (Hartree): 0.0622
HOMO-LUMO gap (Hartree): 0.3094
Electronic spatial extent r2 (Bohr^2): 995.269
Zero-point vibrational energy (Hartree): 0.147148
Internal energy at 0 K (Hartree): -401.830932
Internal energy at 298.15 K (Hartree): -401.823412
Enthalpy at 298.15 K (Hartree): -401.822468
Free energy at 298.15 K (Hartree): -401.862453
Heat capacity at 298.15 K (cal/mol K): 30.422
Atomization energy at 0 K (kcal/mol): -1727.3007261791
Atomization energy at 298.15 K (kcal/mol): -1738.5802004541
Atomization enthalpy at 298.15 K (kcal/mol): -1748.656112467
Atomization free energy at 298.15 K (kcal/mol): -1604.202913158