Molecule SMILES: CC1(CCCC1=NO)C
Rotational constants A, B, C (GHz): 2.1512, 1.45378, 1.08683
Dipole moment mu (Debye): 0.707
Isotropic polarizability alpha (Bohr^3): 84.89
HOMO energy (Hartree): -0.2374
LUMO energy (Hartree): 0.0141
HOMO-LUMO gap (Hartree): 0.2516
Electronic spatial extent r2 (Bohr^2): 1230.8427
Zero-point vibrational energy (Hartree): 0.193356
Internal energy at 0 K (Hartree): -404.338529
Internal energy at 298.15 K (Hartree): -404.328891
Enthalpy at 298.15 K (Hartree): -404.327947
Free energy at 298.15 K (Hartree): -404.372525
Heat capacity at 298.15 K (cal/mol K): 37.2
Atomization energy at 0 K (kcal/mol): -2045.1371722241
Atomization energy at 298.15 K (kcal/mol): -2058.6417934131
Atomization enthalpy at 298.15 K (kcal/mol): -2071.089689446
Atomization free energy at 298.15 K (kcal/mol): -1896.8505204341