Molecule SMILES: CC1=CCCC(=NO)C1
Rotational constants A, B, C (GHz): 2.441, 1.27659, 0.88804
Dipole moment mu (Debye): 0.6981
Isotropic polarizability alpha (Bohr^3): 85.36
HOMO energy (Hartree): -0.2345
LUMO energy (Hartree): 0.0158
HOMO-LUMO gap (Hartree): 0.2502
Electronic spatial extent r2 (Bohr^2): 1330.8693
Zero-point vibrational energy (Hartree): 0.170967
Internal energy at 0 K (Hartree): -403.138825
Internal energy at 298.15 K (Hartree): -403.129867
Enthalpy at 298.15 K (Hartree): -403.128923
Free energy at 298.15 K (Hartree): -403.17247
Heat capacity at 298.15 K (cal/mol K): 34.283
Atomization energy at 0 K (kcal/mol): -1920.1637348021
Atomization energy at 298.15 K (kcal/mol): -1932.3179566231
Atomization enthalpy at 298.15 K (kcal/mol): -1943.579860646
Atomization free energy at 298.15 K (kcal/mol): -1785.0277891251