Molecule SMILES: O=COC1(CC1)C1CN1
Rotational constants A, B, C (GHz): 2.29357, 1.3416, 0.97255
Dipole moment mu (Debye): 3.6212
Isotropic polarizability alpha (Bohr^3): 73.67
HOMO energy (Hartree): -0.2463
LUMO energy (Hartree): -0.0074
HOMO-LUMO gap (Hartree): 0.2389
Electronic spatial extent r2 (Bohr^2): 1233.2531
Zero-point vibrational energy (Hartree): 0.146591
Internal energy at 0 K (Hartree): -439.052486
Internal energy at 298.15 K (Hartree): -439.043713
Enthalpy at 298.15 K (Hartree): -439.042769
Free energy at 298.15 K (Hartree): -439.086528
Heat capacity at 298.15 K (cal/mol K): 32.111
Atomization energy at 0 K (kcal/mol): -1729.6520024021
Atomization energy at 298.15 K (kcal/mol): -1740.144580391
Atomization enthalpy at 298.15 K (kcal/mol): -1750.220492404
Atomization free energy at 298.15 K (kcal/mol): -1607.880115898