Molecule SMILES: CC1CC(C)(C)C(=N)O1
Rotational constants A, B, C (GHz): 2.32573, 1.46349, 1.19688
Dipole moment mu (Debye): 2.967
Isotropic polarizability alpha (Bohr^3): 82.88
HOMO energy (Hartree): -0.2509
LUMO energy (Hartree): 0.0354
HOMO-LUMO gap (Hartree): 0.2863
Electronic spatial extent r2 (Bohr^2): 1182.6218
Zero-point vibrational energy (Hartree): 0.193855
Internal energy at 0 K (Hartree): -404.390442
Internal energy at 298.15 K (Hartree): -404.380828
Enthalpy at 298.15 K (Hartree): -404.379884
Free energy at 298.15 K (Hartree): -404.424533
Heat capacity at 298.15 K (cal/mol K): 36.68
Atomization energy at 0 K (kcal/mol): -2077.7130469411
Atomization energy at 298.15 K (kcal/mol): -2091.2327283461
Atomization enthalpy at 298.15 K (kcal/mol): -2103.680624379
Atomization free energy at 298.15 K (kcal/mol): -1929.4860085061