Molecule SMILES: CN=C1OC(C)CC=C1
Rotational constants A, B, C (GHz): 3.20388, 1.16401, 0.88215
Dipole moment mu (Debye): 3.2228
Isotropic polarizability alpha (Bohr^3): 88.3
HOMO energy (Hartree): -0.2331
LUMO energy (Hartree): -0.0305
HOMO-LUMO gap (Hartree): 0.2026
Electronic spatial extent r2 (Bohr^2): 1358.0793
Zero-point vibrational energy (Hartree): 0.170623
Internal energy at 0 K (Hartree): -403.171321
Internal energy at 298.15 K (Hartree): -403.162162
Enthalpy at 298.15 K (Hartree): -403.161217
Free energy at 298.15 K (Hartree): -403.205496
Heat capacity at 298.15 K (cal/mol K): 33.911
Atomization energy at 0 K (kcal/mol): -1940.555267266
Atomization energy at 298.15 K (kcal/mol): -1952.583359778
Atomization enthalpy at 298.15 K (kcal/mol): -1963.844636292
Atomization free energy at 298.15 K (kcal/mol): -1805.751901359