Molecule SMILES: O=C1C2OC2C11CN1
Rotational constants A, B, C (GHz): 3.24271, 2.34989, 1.62005
Dipole moment mu (Debye): 1.3431
Isotropic polarizability alpha (Bohr^3): 59.14
HOMO energy (Hartree): -0.2484
LUMO energy (Hartree): -0.0401
HOMO-LUMO gap (Hartree): 0.2083
Electronic spatial extent r2 (Bohr^2): 768.9356
Zero-point vibrational energy (Hartree): 0.095139
Internal energy at 0 K (Hartree): -398.531513
Internal energy at 298.15 K (Hartree): -398.525027
Enthalpy at 298.15 K (Hartree): -398.524083
Free energy at 298.15 K (Hartree): -398.562211
Heat capacity at 298.15 K (cal/mol K): 24.198
Atomization energy at 0 K (kcal/mol): -1307.2700469211
Atomization energy at 298.15 K (kcal/mol): -1314.754346764
Atomization enthalpy at 298.15 K (kcal/mol): -1321.865906261
Atomization free energy at 298.15 K (kcal/mol): -1219.26881227