Molecule SMILES: CC1CCC(C)C1=NO
Rotational constants A, B, C (GHz): 1.97494, 1.57495, 1.03132
Dipole moment mu (Debye): 0.6404
Isotropic polarizability alpha (Bohr^3): 84.7
HOMO energy (Hartree): -0.2381
LUMO energy (Hartree): 0.0106
HOMO-LUMO gap (Hartree): 0.2487
Electronic spatial extent r2 (Bohr^2): 1253.9571
Zero-point vibrational energy (Hartree): 0.19396
Internal energy at 0 K (Hartree): -404.337603
Internal energy at 298.15 K (Hartree): -404.328002
Enthalpy at 298.15 K (Hartree): -404.327057
Free energy at 298.15 K (Hartree): -404.371677
Heat capacity at 298.15 K (cal/mol K): 36.722
Atomization energy at 0 K (kcal/mol): -2044.5560988901
Atomization energy at 298.15 K (kcal/mol): -2058.0839379121
Atomization enthalpy at 298.15 K (kcal/mol): -2070.531206436
Atomization free energy at 298.15 K (kcal/mol): -1896.3183928021