Molecule SMILES: C1C2C3OC4CC2N1C34
Rotational constants A, B, C (GHz): 3.19724, 2.1845, 1.86933
Dipole moment mu (Debye): 0.9016
Isotropic polarizability alpha (Bohr^3): 72.53
HOMO energy (Hartree): -0.2244
LUMO energy (Hartree): 0.0834
HOMO-LUMO gap (Hartree): 0.3078
Electronic spatial extent r2 (Bohr^2): 806.5864
Zero-point vibrational energy (Hartree): 0.152763
Internal energy at 0 K (Hartree): -401.907257
Internal energy at 298.15 K (Hartree): -401.901815
Enthalpy at 298.15 K (Hartree): -401.900871
Free energy at 298.15 K (Hartree): -401.936696
Heat capacity at 298.15 K (cal/mol K): 24.447
Atomization energy at 0 K (kcal/mol): -1775.1953506041
Atomization energy at 298.15 K (kcal/mol): -1787.778788581
Atomization enthalpy at 298.15 K (kcal/mol): -1797.854700594
Atomization free energy at 298.15 K (kcal/mol): -1650.791063845