Molecule SMILES: c1c(non1)C2CCC2
Rotational constants A, B, C (GHz): 4.94982, 0.96327, 0.92415
Dipole moment mu (Debye): 3.9873
Isotropic polarizability alpha (Bohr^3): 74.05
HOMO energy (Hartree): -0.2905
LUMO energy (Hartree): -0.0412
HOMO-LUMO gap (Hartree): 0.2494
Electronic spatial extent r2 (Bohr^2): 1284.0964
Zero-point vibrational energy (Hartree): 0.137508
Internal energy at 0 K (Hartree): -417.960072
Internal energy at 298.15 K (Hartree): -417.952633
Enthalpy at 298.15 K (Hartree): -417.951688
Free energy at 298.15 K (Hartree): -417.993015
Heat capacity at 298.15 K (cal/mol K): 27.701
Atomization energy at 0 K (kcal/mol): -1659.7330670951
Atomization energy at 298.15 K (kcal/mol): -1670.174189346
Atomization enthalpy at 298.15 K (kcal/mol): -1679.656477845
Atomization free energy at 298.15 K (kcal/mol): -1543.9049458391