Molecule SMILES: CC(C)CCC(=NO)C
Rotational constants A, B, C (GHz): 3.6827, 0.61179, 0.59336
Dipole moment mu (Debye): 0.6944
Isotropic polarizability alpha (Bohr^3): 90.23
HOMO energy (Hartree): -0.2373
LUMO energy (Hartree): 0.0185
HOMO-LUMO gap (Hartree): 0.2558
Electronic spatial extent r2 (Bohr^2): 2009.6472
Zero-point vibrational energy (Hartree): 0.213957
Internal energy at 0 K (Hartree): -405.528023
Internal energy at 298.15 K (Hartree): -405.516359
Enthalpy at 298.15 K (Hartree): -405.515415
Free energy at 298.15 K (Hartree): -405.56617
Heat capacity at 298.15 K (cal/mol K): 41.63
Atomization energy at 0 K (kcal/mol): -2163.7037427561
Atomization energy at 298.15 K (kcal/mol): -2177.7141361991
Atomization enthalpy at 298.15 K (kcal/mol): -2191.348024242
Atomization free energy at 298.15 K (kcal/mol): -2004.6509190531