Molecule SMILES: CC1CC(C)C(=N)O1
Rotational constants A, B, C (GHz): 2.81413, 1.93341, 1.45831
Dipole moment mu (Debye): 3.1047
Isotropic polarizability alpha (Bohr^3): 72.14
HOMO energy (Hartree): -0.2508
LUMO energy (Hartree): 0.0323
HOMO-LUMO gap (Hartree): 0.2831
Electronic spatial extent r2 (Bohr^2): 950.4969
Zero-point vibrational energy (Hartree): 0.166313
Internal energy at 0 K (Hartree): -365.099498
Internal energy at 298.15 K (Hartree): -365.091291
Enthalpy at 298.15 K (Hartree): -365.090347
Free energy at 298.15 K (Hartree): -365.132255
Heat capacity at 298.15 K (cal/mol K): 30.661
Atomization energy at 0 K (kcal/mol): -1799.3337393071
Atomization energy at 298.15 K (kcal/mol): -1811.0700401341
Atomization enthalpy at 298.15 K (kcal/mol): -1821.739575661
Atomization free energy at 298.15 K (kcal/mol): -1672.7676840431