Molecule SMILES: CC1CCC(C)C(=N)O1
Rotational constants A, B, C (GHz): 2.29106, 1.44835, 1.07062
Dipole moment mu (Debye): 3.1082
Isotropic polarizability alpha (Bohr^3): 83.78
HOMO energy (Hartree): -0.2518
LUMO energy (Hartree): 0.0259
HOMO-LUMO gap (Hartree): 0.2777
Electronic spatial extent r2 (Bohr^2): 1237.8074
Zero-point vibrational energy (Hartree): 0.195202
Internal energy at 0 K (Hartree): -404.38501
Internal energy at 298.15 K (Hartree): -404.375785
Enthalpy at 298.15 K (Hartree): -404.374841
Free energy at 298.15 K (Hartree): -404.418922
Heat capacity at 298.15 K (cal/mol K): 35.304
Atomization energy at 0 K (kcal/mol): -2074.3044180531
Atomization energy at 298.15 K (kcal/mol): -2088.0682004591
Atomization enthalpy at 298.15 K (kcal/mol): -2100.516096492
Atomization free energy at 298.15 K (kcal/mol): -1925.9650555071