Molecule SMILES: COC1CC(=O)C11CN1
Rotational constants A, B, C (GHz): 2.58699, 1.33584, 0.97356
Dipole moment mu (Debye): 4.4104
Isotropic polarizability alpha (Bohr^3): 74.59
HOMO energy (Hartree): -0.2351
LUMO energy (Hartree): -0.0286
HOMO-LUMO gap (Hartree): 0.2065
Electronic spatial extent r2 (Bohr^2): 1223.1696
Zero-point vibrational energy (Hartree): 0.145922
Internal energy at 0 K (Hartree): -439.047195
Internal energy at 298.15 K (Hartree): -439.038259
Enthalpy at 298.15 K (Hartree): -439.037315
Free energy at 298.15 K (Hartree): -439.08126
Heat capacity at 298.15 K (cal/mol K): 32.46
Atomization energy at 0 K (kcal/mol): -1726.3318522831
Atomization energy at 298.15 K (kcal/mol): -1736.722146305
Atomization enthalpy at 298.15 K (kcal/mol): -1746.798058318
Atomization free energy at 298.15 K (kcal/mol): -1604.574398486