Molecule SMILES: C1CC23OC4CC2N1C34
Rotational constants A, B, C (GHz): 3.41352, 2.03984, 1.69299
Dipole moment mu (Debye): 0.6595
Isotropic polarizability alpha (Bohr^3): 73.55
HOMO energy (Hartree): -0.2221
LUMO energy (Hartree): 0.0659
HOMO-LUMO gap (Hartree): 0.288
Electronic spatial extent r2 (Bohr^2): 844.2875
Zero-point vibrational energy (Hartree): 0.151504
Internal energy at 0 K (Hartree): -401.864918
Internal energy at 298.15 K (Hartree): -401.859126
Enthalpy at 298.15 K (Hartree): -401.858181
Free energy at 298.15 K (Hartree): -401.894619
Heat capacity at 298.15 K (cal/mol K): 25.758
Atomization energy at 0 K (kcal/mol): -1748.6272470531
Atomization energy at 298.15 K (kcal/mol): -1760.99105688
Atomization enthalpy at 298.15 K (kcal/mol): -1771.066341384
Atomization free energy at 298.15 K (kcal/mol): -1624.387367652