Molecule SMILES: CC1CC1OC(C)=N
Rotational constants A, B, C (GHz): 3.69332, 1.29393, 1.24622
Dipole moment mu (Debye): 1.2511
Isotropic polarizability alpha (Bohr^3): 73.12
HOMO energy (Hartree): -0.2467
LUMO energy (Hartree): 0.0327
HOMO-LUMO gap (Hartree): 0.2794
Electronic spatial extent r2 (Bohr^2): 1100.9721
Zero-point vibrational energy (Hartree): 0.163911
Internal energy at 0 K (Hartree): -365.062772
Internal energy at 298.15 K (Hartree): -365.053724
Enthalpy at 298.15 K (Hartree): -365.05278
Free energy at 298.15 K (Hartree): -365.097052
Heat capacity at 298.15 K (cal/mol K): 32.513
Atomization energy at 0 K (kcal/mol): -1776.287843773
Atomization energy at 298.15 K (kcal/mol): -1787.496409531
Atomization enthalpy at 298.15 K (kcal/mol): -1798.165945058
Atomization free energy at 298.15 K (kcal/mol): -1650.6774847161