Molecule SMILES: C1C2CC3OC4C2N1C34
Rotational constants A, B, C (GHz): 3.0955, 2.18677, 1.80119
Dipole moment mu (Debye): 1.3297
Isotropic polarizability alpha (Bohr^3): 72.71
HOMO energy (Hartree): -0.2163
LUMO energy (Hartree): 0.0593
HOMO-LUMO gap (Hartree): 0.2756
Electronic spatial extent r2 (Bohr^2): 820.6858
Zero-point vibrational energy (Hartree): 0.152026
Internal energy at 0 K (Hartree): -401.874977
Internal energy at 298.15 K (Hartree): -401.869348
Enthalpy at 298.15 K (Hartree): -401.868404
Free energy at 298.15 K (Hartree): -401.904607
Heat capacity at 298.15 K (cal/mol K): 24.924
Atomization energy at 0 K (kcal/mol): -1754.9393600841
Atomization energy at 298.15 K (kcal/mol): -1767.405453878
Atomization enthalpy at 298.15 K (kcal/mol): -1777.481365891
Atomization free energy at 298.15 K (kcal/mol): -1630.654927544