Molecule SMILES: CC1(CCC(=NO)C1)C
Rotational constants A, B, C (GHz): 3.44261, 0.99183, 0.94326
Dipole moment mu (Debye): 0.9186
Isotropic polarizability alpha (Bohr^3): 85.46
HOMO energy (Hartree): -0.2368
LUMO energy (Hartree): 0.0145
HOMO-LUMO gap (Hartree): 0.2513
Electronic spatial extent r2 (Bohr^2): 1367.28
Zero-point vibrational energy (Hartree): 0.19319
Internal energy at 0 K (Hartree): -404.338791
Internal energy at 298.15 K (Hartree): -404.329248
Enthalpy at 298.15 K (Hartree): -404.328304
Free energy at 298.15 K (Hartree): -404.372622
Heat capacity at 298.15 K (cal/mol K): 37.176
Atomization energy at 0 K (kcal/mol): -2045.3015795821
Atomization energy at 298.15 K (kcal/mol): -2058.8658141261
Atomization enthalpy at 298.15 K (kcal/mol): -2071.313710159
Atomization free energy at 298.15 K (kcal/mol): -1896.9113888071