Molecule SMILES: CN=C1OCC1C(C)C
Rotational constants A, B, C (GHz): 2.71306, 1.11283, 0.83328
Dipole moment mu (Debye): 1.9374
Isotropic polarizability alpha (Bohr^3): 85.76
HOMO energy (Hartree): -0.2468
LUMO energy (Hartree): 0.0321
HOMO-LUMO gap (Hartree): 0.2788
Electronic spatial extent r2 (Bohr^2): 1455.1819
Zero-point vibrational energy (Hartree): 0.192686
Internal energy at 0 K (Hartree): -404.354719
Internal energy at 298.15 K (Hartree): -404.344404
Enthalpy at 298.15 K (Hartree): -404.34346
Free energy at 298.15 K (Hartree): -404.390381
Heat capacity at 298.15 K (cal/mol K): 36.946
Atomization energy at 0 K (kcal/mol): -2055.296542934
Atomization energy at 298.15 K (kcal/mol): -2068.37634053
Atomization enthalpy at 298.15 K (kcal/mol): -2080.824236563
Atomization free energy at 298.15 K (kcal/mol): -1908.055321138