Molecule SMILES: CC(=N)OC1CC1(C)C
Rotational constants A, B, C (GHz): 2.97624, 1.01976, 0.9625
Dipole moment mu (Debye): 2.0969
Isotropic polarizability alpha (Bohr^3): 83.71
HOMO energy (Hartree): -0.2524
LUMO energy (Hartree): 0.0326
HOMO-LUMO gap (Hartree): 0.2849
Electronic spatial extent r2 (Bohr^2): 1389.0887
Zero-point vibrational energy (Hartree): 0.191427
Internal energy at 0 K (Hartree): -404.354569
Internal energy at 298.15 K (Hartree): -404.344122
Enthalpy at 298.15 K (Hartree): -404.343178
Free energy at 298.15 K (Hartree): -404.390068
Heat capacity at 298.15 K (cal/mol K): 38.43
Atomization energy at 0 K (kcal/mol): -2055.2024165841
Atomization energy at 298.15 K (kcal/mol): -2068.199382992
Atomization enthalpy at 298.15 K (kcal/mol): -2080.647279025
Atomization free energy at 298.15 K (kcal/mol): -1907.858910821