Molecule SMILES: C1CCCC(=NO)CC1
Rotational constants A, B, C (GHz): 2.71864, 1.21047, 0.92446
Dipole moment mu (Debye): 0.8714
Isotropic polarizability alpha (Bohr^3): 85.11
HOMO energy (Hartree): -0.2364
LUMO energy (Hartree): 0.0172
HOMO-LUMO gap (Hartree): 0.2536
Electronic spatial extent r2 (Bohr^2): 1319.7738
Zero-point vibrational energy (Hartree): 0.196199
Internal energy at 0 K (Hartree): -404.329909
Internal energy at 298.15 K (Hartree): -404.320943
Enthalpy at 298.15 K (Hartree): -404.319998
Free energy at 298.15 K (Hartree): -404.363817
Heat capacity at 298.15 K (cal/mol K): 34.69
Atomization energy at 0 K (kcal/mol): -2039.728044644
Atomization energy at 298.15 K (kcal/mol): -2053.6543518811
Atomization enthalpy at 298.15 K (kcal/mol): -2066.101620405
Atomization free energy at 298.15 K (kcal/mol): -1891.386172062