Molecule SMILES: OC1C2OCC2C11CN1
Rotational constants A, B, C (GHz): 2.56668, 1.70679, 1.31674
Dipole moment mu (Debye): 0.9848
Isotropic polarizability alpha (Bohr^3): 71.06
HOMO energy (Hartree): -0.2429
LUMO energy (Hartree): 0.0494
HOMO-LUMO gap (Hartree): 0.2922
Electronic spatial extent r2 (Bohr^2): 1004.0867
Zero-point vibrational energy (Hartree): 0.148849
Internal energy at 0 K (Hartree): -439.013125
Internal energy at 298.15 K (Hartree): -439.005567
Enthalpy at 298.15 K (Hartree): -439.004623
Free energy at 298.15 K (Hartree): -439.045155
Heat capacity at 298.15 K (cal/mol K): 29.764
Atomization energy at 0 K (kcal/mol): -1704.9526206531
Atomization energy at 298.15 K (kcal/mol): -1716.207622077
Atomization enthalpy at 298.15 K (kcal/mol): -1726.28353409
Atomization free energy at 298.15 K (kcal/mol): -1581.9181860411