Molecule SMILES: CCC12CC1(C)C(=N)O2
Rotational constants A, B, C (GHz): 2.67094, 1.30022, 1.04628
Dipole moment mu (Debye): 2.9375
Isotropic polarizability alpha (Bohr^3): 81.77
HOMO energy (Hartree): -0.2523
LUMO energy (Hartree): 0.026
HOMO-LUMO gap (Hartree): 0.2783
Electronic spatial extent r2 (Bohr^2): 1242.3952
Zero-point vibrational energy (Hartree): 0.16948
Internal energy at 0 K (Hartree): -403.139182
Internal energy at 298.15 K (Hartree): -403.129803
Enthalpy at 298.15 K (Hartree): -403.128859
Free energy at 298.15 K (Hartree): -403.173344
Heat capacity at 298.15 K (cal/mol K): 34.927
Atomization energy at 0 K (kcal/mol): -1920.3877555151
Atomization energy at 298.15 K (kcal/mol): -1932.2777960471
Atomization enthalpy at 298.15 K (kcal/mol): -1943.53970007
Atomization free energy at 298.15 K (kcal/mol): -1785.5762319911