Molecule SMILES: C1C2OC1C13CN(C1)C23
Rotational constants A, B, C (GHz): 3.74982, 1.68251, 1.6094
Dipole moment mu (Debye): 1.8997
Isotropic polarizability alpha (Bohr^3): 75.49
HOMO energy (Hartree): -0.2187
LUMO energy (Hartree): 0.0573
HOMO-LUMO gap (Hartree): 0.2761
Electronic spatial extent r2 (Bohr^2): 890.7637
Zero-point vibrational energy (Hartree): 0.151011
Internal energy at 0 K (Hartree): -401.772237
Internal energy at 298.15 K (Hartree): -401.766346
Enthalpy at 298.15 K (Hartree): -401.765402
Free energy at 298.15 K (Hartree): -401.802086
Heat capacity at 298.15 K (cal/mol K): 26.101
Atomization energy at 0 K (kcal/mol): -1690.4690854241
Atomization energy at 298.15 K (kcal/mol): -1702.77077186
Atomization enthalpy at 298.15 K (kcal/mol): -1712.846683873
Atomization free energy at 298.15 K (kcal/mol): -1566.322077355