Molecule SMILES: C1C2OCC3=CCN1C23
Rotational constants A, B, C (GHz): 3.02488, 2.05724, 1.49154
Dipole moment mu (Debye): 1.1968
Isotropic polarizability alpha (Bohr^3): 75.67
HOMO energy (Hartree): -0.2215
LUMO energy (Hartree): -0.0052
HOMO-LUMO gap (Hartree): 0.2163
Electronic spatial extent r2 (Bohr^2): 895.7926
Zero-point vibrational energy (Hartree): 0.151184
Internal energy at 0 K (Hartree): -401.908606
Internal energy at 298.15 K (Hartree): -401.902257
Enthalpy at 298.15 K (Hartree): -401.901313
Free energy at 298.15 K (Hartree): -401.939046
Heat capacity at 298.15 K (cal/mol K): 26.565
Atomization energy at 0 K (kcal/mol): -1776.0418602451
Atomization energy at 298.15 K (kcal/mol): -1788.0561475591
Atomization enthalpy at 298.15 K (kcal/mol): -1798.132059572
Atomization free energy at 298.15 K (kcal/mol): -1652.265709995