Molecule SMILES: O=C1OC2CC2C11CN1
Rotational constants A, B, C (GHz): 2.63194, 1.88893, 1.29329
Dipole moment mu (Debye): 3.1517
Isotropic polarizability alpha (Bohr^3): 68.69
HOMO energy (Hartree): -0.2603
LUMO energy (Hartree): -0.0058
HOMO-LUMO gap (Hartree): 0.2545
Electronic spatial extent r2 (Bohr^2): 964.0266
Zero-point vibrational energy (Hartree): 0.125974
Internal energy at 0 K (Hartree): -437.885553
Internal energy at 298.15 K (Hartree): -437.878535
Enthalpy at 298.15 K (Hartree): -437.877591
Free energy at 298.15 K (Hartree): -437.917008
Heat capacity at 298.15 K (cal/mol K): 27.619
Atomization energy at 0 K (kcal/mol): -1625.2426624191
Atomization energy at 298.15 K (kcal/mol): -1635.059413215
Atomization enthalpy at 298.15 K (kcal/mol): -1643.949333218
Atomization free energy at 298.15 K (kcal/mol): -1515.2183719041