Molecule SMILES: CC1C=CCC1CCO
Rotational constants A, B, C (GHz): 3.07918, 0.91221, 0.75936
Dipole moment mu (Debye): 1.2863
Isotropic polarizability alpha (Bohr^3): 86.84
HOMO energy (Hartree): -0.2362
LUMO energy (Hartree): 0.0277
HOMO-LUMO gap (Hartree): 0.2639
Electronic spatial extent r2 (Bohr^2): 1552.4386
Zero-point vibrational energy (Hartree): 0.205913
Internal energy at 0 K (Hartree): -388.300138
Internal energy at 298.15 K (Hartree): -388.290335
Enthalpy at 298.15 K (Hartree): -388.289391
Free energy at 298.15 K (Hartree): -388.335056
Heat capacity at 298.15 K (cal/mol K): 36.709
Atomization energy at 0 K (kcal/mol): -2169.6506455491
Atomization energy at 298.15 K (kcal/mol): -2183.9409080061
Atomization enthalpy at 298.15 K (kcal/mol): -2196.981800044
Atomization free energy at 298.15 K (kcal/mol): -2015.5651830901