Molecule SMILES: C1OC11CC2CN3C2C13
Rotational constants A, B, C (GHz): 3.51681, 1.55985, 1.43917
Dipole moment mu (Debye): 1.8531
Isotropic polarizability alpha (Bohr^3): 73.96
HOMO energy (Hartree): -0.2321
LUMO energy (Hartree): 0.0758
HOMO-LUMO gap (Hartree): 0.3078
Electronic spatial extent r2 (Bohr^2): 955.1282
Zero-point vibrational energy (Hartree): 0.14977
Internal energy at 0 K (Hartree): -401.885215
Internal energy at 298.15 K (Hartree): -401.878578
Enthalpy at 298.15 K (Hartree): -401.877634
Free energy at 298.15 K (Hartree): -401.916077
Heat capacity at 298.15 K (cal/mol K): 27.528
Atomization energy at 0 K (kcal/mol): -1761.3637972261
Atomization energy at 298.15 K (kcal/mol): -1773.197361948
Atomization enthalpy at 298.15 K (kcal/mol): -1783.273273961
Atomization free energy at 298.15 K (kcal/mol): -1637.8524557741