Molecule SMILES: CN1C2CC2(C)OC1=O
Rotational constants A, B, C (GHz): 2.91165, 1.52082, 1.15518
Dipole moment mu (Debye): 4.6969
Isotropic polarizability alpha (Bohr^3): 72.67
HOMO energy (Hartree): -0.2365
LUMO energy (Hartree): 0.0548
HOMO-LUMO gap (Hartree): 0.2913
Electronic spatial extent r2 (Bohr^2): 1097.5215
Zero-point vibrational energy (Hartree): 0.147303
Internal energy at 0 K (Hartree): -439.125871
Internal energy at 298.15 K (Hartree): -439.117338
Enthalpy at 298.15 K (Hartree): -439.116394
Free energy at 298.15 K (Hartree): -439.1589
Heat capacity at 298.15 K (cal/mol K): 31.861
Atomization energy at 0 K (kcal/mol): -1775.7017503671
Atomization energy at 298.15 K (kcal/mol): -1786.3449305161
Atomization enthalpy at 298.15 K (kcal/mol): -1796.420842529
Atomization free energy at 298.15 K (kcal/mol): -1653.2941972461