Molecule SMILES: CCC1OC1C1CC1C
Rotational constants A, B, C (GHz): 3.9254, 0.79462, 0.7248
Dipole moment mu (Debye): 1.6809
Isotropic polarizability alpha (Bohr^3): 87.87
HOMO energy (Hartree): -0.2504
LUMO energy (Hartree): 0.087
HOMO-LUMO gap (Hartree): 0.3374
Electronic spatial extent r2 (Bohr^2): 1687.3087
Zero-point vibrational energy (Hartree): 0.204277
Internal energy at 0 K (Hartree): -388.265992
Internal energy at 298.15 K (Hartree): -388.255831
Enthalpy at 298.15 K (Hartree): -388.254887
Free energy at 298.15 K (Hartree): -388.302017
Heat capacity at 298.15 K (cal/mol K): 37.319
Atomization energy at 0 K (kcal/mol): -2148.223723235
Atomization energy at 298.15 K (kcal/mol): -2162.28933747
Atomization enthalpy at 298.15 K (kcal/mol): -2175.330229508
Atomization free energy at 298.15 K (kcal/mol): -1994.832913239