Molecule SMILES: C1C2C3OC3CCN12
Rotational constants A, B, C (GHz): 3.28401, 2.50796, 1.78423
Dipole moment mu (Debye): 1.17
Isotropic polarizability alpha (Bohr^3): 66.55
HOMO energy (Hartree): -0.2286
LUMO energy (Hartree): 0.0667
HOMO-LUMO gap (Hartree): 0.2953
Electronic spatial extent r2 (Bohr^2): 771.4282
Zero-point vibrational energy (Hartree): 0.144806
Internal energy at 0 K (Hartree): -363.819637
Internal energy at 298.15 K (Hartree): -363.813389
Enthalpy at 298.15 K (Hartree): -363.812445
Free energy at 298.15 K (Hartree): -363.849728
Heat capacity at 298.15 K (cal/mol K): 25.382
Atomization energy at 0 K (kcal/mol): -1624.0610629721
Atomization energy at 298.15 K (kcal/mol): -1635.249548442
Atomization enthalpy at 298.15 K (kcal/mol): -1644.733091959
Atomization free energy at 298.15 K (kcal/mol): -1509.193030486