Molecule SMILES: OC1CC23CC(N2)C13O
Rotational constants A, B, C (GHz): 2.60298, 1.80728, 1.52596
Dipole moment mu (Debye): 2.0527
Isotropic polarizability alpha (Bohr^3): 73.03
HOMO energy (Hartree): -0.2317
LUMO energy (Hartree): 0.0715
HOMO-LUMO gap (Hartree): 0.3032
Electronic spatial extent r2 (Bohr^2): 937.875
Zero-point vibrational energy (Hartree): 0.147928
Internal energy at 0 K (Hartree): -438.945021
Internal energy at 298.15 K (Hartree): -438.937589
Enthalpy at 298.15 K (Hartree): -438.936645
Free energy at 298.15 K (Hartree): -438.976235
Heat capacity at 298.15 K (cal/mol K): 30.903
Atomization energy at 0 K (kcal/mol): -1662.2167477171
Atomization energy at 298.15 K (kcal/mol): -1673.550815275
Atomization enthalpy at 298.15 K (kcal/mol): -1683.626727288
Atomization free energy at 298.15 K (kcal/mol): -1538.6702657611