Molecule SMILES: OC12CC(C1)COC2=N
Rotational constants A, B, C (GHz): 2.44799, 2.02145, 1.34853
Dipole moment mu (Debye): 3.1671
Isotropic polarizability alpha (Bohr^3): 72.77
HOMO energy (Hartree): -0.2582
LUMO energy (Hartree): 0.024
HOMO-LUMO gap (Hartree): 0.2823
Electronic spatial extent r2 (Bohr^2): 965.9251
Zero-point vibrational energy (Hartree): 0.149839
Internal energy at 0 K (Hartree): -439.096818
Internal energy at 298.15 K (Hartree): -439.089508
Enthalpy at 298.15 K (Hartree): -439.088564
Free energy at 298.15 K (Hartree): -439.12823
Heat capacity at 298.15 K (cal/mol K): 29.826
Atomization energy at 0 K (kcal/mol): -1757.4707313901
Atomization energy at 298.15 K (kcal/mol): -1768.8813550461
Atomization enthalpy at 298.15 K (kcal/mol): -1778.957267059
Atomization free energy at 298.15 K (kcal/mol): -1634.048496216