Molecule SMILES: CCCCCC(=NO)C
Rotational constants A, B, C (GHz): 5.09267, 0.48712, 0.47182
Dipole moment mu (Debye): 0.7326
Isotropic polarizability alpha (Bohr^3): 90.81
HOMO energy (Hartree): -0.2376
LUMO energy (Hartree): 0.0183
HOMO-LUMO gap (Hartree): 0.2559
Electronic spatial extent r2 (Bohr^2): 2407.7477
Zero-point vibrational energy (Hartree): 0.214253
Internal energy at 0 K (Hartree): -405.528326
Internal energy at 298.15 K (Hartree): -405.516564
Enthalpy at 298.15 K (Hartree): -405.51562
Free energy at 298.15 K (Hartree): -405.567074
Heat capacity at 298.15 K (cal/mol K): 41.086
Atomization energy at 0 K (kcal/mol): -2163.8938779831
Atomization energy at 298.15 K (kcal/mol): -2177.8427755441
Atomization enthalpy at 298.15 K (kcal/mol): -2191.476663587
Atomization free energy at 298.15 K (kcal/mol): -2005.2181871891