Molecule SMILES: C1C2CN1C1C3CC21O3
Rotational constants A, B, C (GHz): 3.70973, 1.7637, 1.6995
Dipole moment mu (Debye): 2.0219
Isotropic polarizability alpha (Bohr^3): 75.43
HOMO energy (Hartree): -0.2172
LUMO energy (Hartree): 0.0696
HOMO-LUMO gap (Hartree): 0.2868
Electronic spatial extent r2 (Bohr^2): 867.7771
Zero-point vibrational energy (Hartree): 0.150565
Internal energy at 0 K (Hartree): -401.782064
Internal energy at 298.15 K (Hartree): -401.776213
Enthalpy at 298.15 K (Hartree): -401.775269
Free energy at 298.15 K (Hartree): -401.811821
Heat capacity at 298.15 K (cal/mol K): 26.155
Atomization energy at 0 K (kcal/mol): -1696.635616367
Atomization energy at 298.15 K (kcal/mol): -1708.962403163
Atomization enthalpy at 298.15 K (kcal/mol): -1719.038315176
Atomization free energy at 298.15 K (kcal/mol): -1572.43087747