Molecule SMILES: CC1=CC(=NO)CC1
Rotational constants A, B, C (GHz): 4.13543, 1.39092, 1.06117
Dipole moment mu (Debye): 1.8225
Isotropic polarizability alpha (Bohr^3): 78.45
HOMO energy (Hartree): -0.2109
LUMO energy (Hartree): -0.0193
HOMO-LUMO gap (Hartree): 0.1916
Electronic spatial extent r2 (Bohr^2): 1098.4078
Zero-point vibrational energy (Hartree): 0.141862
Internal energy at 0 K (Hartree): -363.852887
Internal energy at 298.15 K (Hartree): -363.84474
Enthalpy at 298.15 K (Hartree): -363.843796
Free energy at 298.15 K (Hartree): -363.885767
Heat capacity at 298.15 K (cal/mol K): 29.887
Atomization energy at 0 K (kcal/mol): -1644.9257372221
Atomization energy at 298.15 K (kcal/mol): -1654.9225831011
Atomization enthalpy at 298.15 K (kcal/mol): -1664.406126618
Atomization free energy at 298.15 K (kcal/mol): -1531.8078273371