Molecule SMILES: CN1C2COCC12C
Rotational constants A, B, C (GHz): 2.74237, 2.23059, 1.77816
Dipole moment mu (Debye): 0.7765
Isotropic polarizability alpha (Bohr^3): 71.39
HOMO energy (Hartree): -0.2191
LUMO energy (Hartree): 0.0907
HOMO-LUMO gap (Hartree): 0.3098
Electronic spatial extent r2 (Bohr^2): 860.3504
Zero-point vibrational energy (Hartree): 0.165706
Internal energy at 0 K (Hartree): -365.039354
Internal energy at 298.15 K (Hartree): -365.031429
Enthalpy at 298.15 K (Hartree): -365.030485
Free energy at 298.15 K (Hartree): -365.071049
Heat capacity at 298.15 K (cal/mol K): 30.061
Atomization energy at 0 K (kcal/mol): -1761.592838011
Atomization energy at 298.15 K (kcal/mol): -1773.506096376
Atomization enthalpy at 298.15 K (kcal/mol): -1784.175631903
Atomization free energy at 298.15 K (kcal/mol): -1634.360368189