Molecule SMILES: COC12CN3CC1C23
Rotational constants A, B, C (GHz): 4.70022, 1.71406, 1.62408
Dipole moment mu (Debye): 2.0568
Isotropic polarizability alpha (Bohr^3): 67.57
HOMO energy (Hartree): -0.2173
LUMO energy (Hartree): 0.0812
HOMO-LUMO gap (Hartree): 0.2984
Electronic spatial extent r2 (Bohr^2): 855.1491
Zero-point vibrational energy (Hartree): 0.142659
Internal energy at 0 K (Hartree): -363.764236
Internal energy at 298.15 K (Hartree): -363.757301
Enthalpy at 298.15 K (Hartree): -363.756357
Free energy at 298.15 K (Hartree): -363.795349
Heat capacity at 298.15 K (cal/mol K): 26.725
Atomization energy at 0 K (kcal/mol): -1589.296436863
Atomization energy at 298.15 K (kcal/mol): -1600.05382365
Atomization enthalpy at 298.15 K (kcal/mol): -1609.537367167
Atomization free energy at 298.15 K (kcal/mol): -1475.069718575