Molecule SMILES: O=C1OC(C#N)C11CC1
Rotational constants A, B, C (GHz): 2.48436, 1.52938, 1.10322
Dipole moment mu (Debye): 4.148
Isotropic polarizability alpha (Bohr^3): 67.03
HOMO energy (Hartree): -0.2958
LUMO energy (Hartree): -0.0207
HOMO-LUMO gap (Hartree): 0.2752
Electronic spatial extent r2 (Bohr^2): 1065.3432
Zero-point vibrational energy (Hartree): 0.1007
Internal energy at 0 K (Hartree): -436.701942
Internal energy at 298.15 K (Hartree): -436.694203
Enthalpy at 298.15 K (Hartree): -436.693259
Free energy at 298.15 K (Hartree): -436.734633
Heat capacity at 298.15 K (cal/mol K): 28.076
Atomization energy at 0 K (kcal/mol): -1510.367727334
Atomization energy at 298.15 K (kcal/mol): -1517.954938653
Atomization enthalpy at 298.15 K (kcal/mol): -1525.658866646
Atomization free energy at 298.15 K (kcal/mol): -1414.489999715