Molecule SMILES: O=CC1COCC11CN1
Rotational constants A, B, C (GHz): 2.07742, 1.73418, 1.11566
Dipole moment mu (Debye): 1.026
Isotropic polarizability alpha (Bohr^3): 72.44
HOMO energy (Hartree): -0.2473
LUMO energy (Hartree): -0.0277
HOMO-LUMO gap (Hartree): 0.2196
Electronic spatial extent r2 (Bohr^2): 1102.6152
Zero-point vibrational energy (Hartree): 0.147957
Internal energy at 0 K (Hartree): -439.062492
Internal energy at 298.15 K (Hartree): -439.054205
Enthalpy at 298.15 K (Hartree): -439.053261
Free energy at 298.15 K (Hartree): -439.09641
Heat capacity at 298.15 K (cal/mol K): 30.432
Atomization energy at 0 K (kcal/mol): -1735.9308574561
Atomization energy at 298.15 K (kcal/mol): -1746.728404819
Atomization enthalpy at 298.15 K (kcal/mol): -1756.804316832
Atomization free energy at 298.15 K (kcal/mol): -1614.081159836