Molecule SMILES: CC1(CN1)C1OCC=C1
Rotational constants A, B, C (GHz): 3.0331, 1.39667, 1.17615
Dipole moment mu (Debye): 1.8704
Isotropic polarizability alpha (Bohr^3): 80.11
HOMO energy (Hartree): -0.2264
LUMO energy (Hartree): 0.0205
HOMO-LUMO gap (Hartree): 0.2469
Electronic spatial extent r2 (Bohr^2): 1127.2782
Zero-point vibrational energy (Hartree): 0.171379
Internal energy at 0 K (Hartree): -403.123519
Internal energy at 298.15 K (Hartree): -403.115039
Enthalpy at 298.15 K (Hartree): -403.114095
Free energy at 298.15 K (Hartree): -403.1567
Heat capacity at 298.15 K (cal/mol K): 32.545
Atomization energy at 0 K (kcal/mol): -1910.559082048
Atomization energy at 298.15 K (kcal/mol): -1923.0132531711
Atomization enthalpy at 298.15 K (kcal/mol): -1934.275157194
Atomization free energy at 298.15 K (kcal/mol): -1775.131972195