Molecule SMILES: C1C2CC3OC3C3C2N13
Rotational constants A, B, C (GHz): 2.88141, 2.0051, 1.65717
Dipole moment mu (Debye): 2.7446
Isotropic polarizability alpha (Bohr^3): 72.91
HOMO energy (Hartree): -0.2292
LUMO energy (Hartree): 0.067
HOMO-LUMO gap (Hartree): 0.2962
Electronic spatial extent r2 (Bohr^2): 873.7888
Zero-point vibrational energy (Hartree): 0.151242
Internal energy at 0 K (Hartree): -401.887846
Internal energy at 298.15 K (Hartree): -401.881604
Enthalpy at 298.15 K (Hartree): -401.88066
Free energy at 298.15 K (Hartree): -401.91806
Heat capacity at 298.15 K (cal/mol K): 26.614
Atomization energy at 0 K (kcal/mol): -1763.0147734051
Atomization energy at 298.15 K (kcal/mol): -1775.096204182
Atomization enthalpy at 298.15 K (kcal/mol): -1785.172116195
Atomization free energy at 298.15 K (kcal/mol): -1639.0968061211