Molecule SMILES: CC1(C)CCC(O)C=C1
Rotational constants A, B, C (GHz): 3.06564, 1.09962, 1.01818
Dipole moment mu (Debye): 1.7091
Isotropic polarizability alpha (Bohr^3): 87.55
HOMO energy (Hartree): -0.2423
LUMO energy (Hartree): 0.0155
HOMO-LUMO gap (Hartree): 0.2578
Electronic spatial extent r2 (Bohr^2): 1313.91
Zero-point vibrational energy (Hartree): 0.205943
Internal energy at 0 K (Hartree): -388.314182
Internal energy at 298.15 K (Hartree): -388.304779
Enthalpy at 298.15 K (Hartree): -388.303834
Free energy at 298.15 K (Hartree): -388.347577
Heat capacity at 298.15 K (cal/mol K): 37.435
Atomization energy at 0 K (kcal/mol): -2178.4633819451
Atomization energy at 298.15 K (kcal/mol): -2193.0046480021
Atomization enthalpy at 298.15 K (kcal/mol): -2206.044912531
Atomization free energy at 298.15 K (kcal/mol): -2023.4222232791