Molecule SMILES: CN1CC1COCC=O
Rotational constants A, B, C (GHz): 4.51727, 0.64461, 0.59955
Dipole moment mu (Debye): 2.8617
Isotropic polarizability alpha (Bohr^3): 77.73
HOMO energy (Hartree): -0.2328
LUMO energy (Hartree): -0.0297
HOMO-LUMO gap (Hartree): 0.2031
Electronic spatial extent r2 (Bohr^2): 1839.6803
Zero-point vibrational energy (Hartree): 0.167431
Internal energy at 0 K (Hartree): -440.240215
Internal energy at 298.15 K (Hartree): -440.229935
Enthalpy at 298.15 K (Hartree): -440.228991
Free energy at 298.15 K (Hartree): -440.277399
Heat capacity at 298.15 K (cal/mol K): 35.136
Atomization energy at 0 K (kcal/mol): -1847.111019549
Atomization energy at 298.15 K (kcal/mol): -1858.4350469631
Atomization enthalpy at 298.15 K (kcal/mol): -1869.696950986
Atomization free energy at 298.15 K (kcal/mol): -1713.939804551