Molecule SMILES: CC1OC(=N)C11CC1
Rotational constants A, B, C (GHz): 2.55881, 2.35189, 1.44879
Dipole moment mu (Debye): 2.8342
Isotropic polarizability alpha (Bohr^3): 70.29
HOMO energy (Hartree): -0.2535
LUMO energy (Hartree): 0.0281
HOMO-LUMO gap (Hartree): 0.2816
Electronic spatial extent r2 (Bohr^2): 902.7129
Zero-point vibrational energy (Hartree): 0.14205
Internal energy at 0 K (Hartree): -363.856441
Internal energy at 298.15 K (Hartree): -363.848779
Enthalpy at 298.15 K (Hartree): -363.847835
Free energy at 298.15 K (Hartree): -363.888241
Heat capacity at 298.15 K (cal/mol K): 28.955
Atomization energy at 0 K (kcal/mol): -1647.1559042081
Atomization energy at 298.15 K (kcal/mol): -1657.457091952
Atomization enthalpy at 298.15 K (kcal/mol): -1666.940635469
Atomization free energy at 298.15 K (kcal/mol): -1533.360284603