Molecule SMILES: CN=C1OC(C)C2CC12
Rotational constants A, B, C (GHz): 2.87534, 1.34752, 1.01954
Dipole moment mu (Debye): 2.8357
Isotropic polarizability alpha (Bohr^3): 82.97
HOMO energy (Hartree): -0.2376
LUMO energy (Hartree): 0.031
HOMO-LUMO gap (Hartree): 0.2686
Electronic spatial extent r2 (Bohr^2): 1231.1116
Zero-point vibrational energy (Hartree): 0.17117
Internal energy at 0 K (Hartree): -403.162276
Internal energy at 298.15 K (Hartree): -403.15349
Enthalpy at 298.15 K (Hartree): -403.152545
Free energy at 298.15 K (Hartree): -403.195797
Heat capacity at 298.15 K (cal/mol K): 33.077
Atomization energy at 0 K (kcal/mol): -1934.879448361
Atomization energy at 298.15 K (kcal/mol): -1947.14160173
Atomization enthalpy at 298.15 K (kcal/mol): -1958.402878244
Atomization free energy at 298.15 K (kcal/mol): -1799.665691568