Molecule SMILES: C1C2C3OC4CN(C13)C24
Rotational constants A, B, C (GHz): 3.2066, 2.20648, 1.87916
Dipole moment mu (Debye): 0.7121
Isotropic polarizability alpha (Bohr^3): 73.22
HOMO energy (Hartree): -0.2036
LUMO energy (Hartree): 0.0909
HOMO-LUMO gap (Hartree): 0.2945
Electronic spatial extent r2 (Bohr^2): 805.063
Zero-point vibrational energy (Hartree): 0.152459
Internal energy at 0 K (Hartree): -401.906388
Internal energy at 298.15 K (Hartree): -401.900917
Enthalpy at 298.15 K (Hartree): -401.899973
Free energy at 298.15 K (Hartree): -401.935826
Heat capacity at 298.15 K (cal/mol K): 24.648
Atomization energy at 0 K (kcal/mol): -1774.6500452831
Atomization energy at 298.15 K (kcal/mol): -1787.215285499
Atomization enthalpy at 298.15 K (kcal/mol): -1797.291197512
Atomization free energy at 298.15 K (kcal/mol): -1650.2451310151