Molecule SMILES: OC1CC11NC2CC12O
Rotational constants A, B, C (GHz): 2.88388, 1.40512, 1.18595
Dipole moment mu (Debye): 2.2716
Isotropic polarizability alpha (Bohr^3): 72.18
HOMO energy (Hartree): -0.2261
LUMO energy (Hartree): 0.0665
HOMO-LUMO gap (Hartree): 0.2926
Electronic spatial extent r2 (Bohr^2): 1082.6836
Zero-point vibrational energy (Hartree): 0.146613
Internal energy at 0 K (Hartree): -439.001456
Internal energy at 298.15 K (Hartree): -438.993086
Enthalpy at 298.15 K (Hartree): -438.992142
Free energy at 298.15 K (Hartree): -439.034033
Heat capacity at 298.15 K (cal/mol K): 32.959
Atomization energy at 0 K (kcal/mol): -1697.6302181321
Atomization energy at 298.15 K (kcal/mol): -1708.3756822481
Atomization enthalpy at 298.15 K (kcal/mol): -1718.451594261
Atomization free energy at 298.15 K (kcal/mol): -1574.9390309431