Molecule SMILES: C1CC(=NO)CCC=C1
Rotational constants A, B, C (GHz): 2.7468, 1.27972, 0.97119
Dipole moment mu (Debye): 0.5239
Isotropic polarizability alpha (Bohr^3): 83.78
HOMO energy (Hartree): -0.2334
LUMO energy (Hartree): 0.0134
HOMO-LUMO gap (Hartree): 0.2468
Electronic spatial extent r2 (Bohr^2): 1245.4206
Zero-point vibrational energy (Hartree): 0.172468
Internal energy at 0 K (Hartree): -403.124386
Internal energy at 298.15 K (Hartree): -403.11578
Enthalpy at 298.15 K (Hartree): -403.114835
Free energy at 298.15 K (Hartree): -403.158039
Heat capacity at 298.15 K (cal/mol K): 33.124
Atomization energy at 0 K (kcal/mol): -1911.103132351
Atomization energy at 298.15 K (kcal/mol): -1923.47823734
Atomization enthalpy at 298.15 K (kcal/mol): -1934.739513854
Atomization free energy at 298.15 K (kcal/mol): -1775.972206746