Molecule SMILES: CC1C=C(C)CCC1O
Rotational constants A, B, C (GHz): 2.74817, 1.20983, 0.94558
Dipole moment mu (Debye): 1.5838
Isotropic polarizability alpha (Bohr^3): 88.6
HOMO energy (Hartree): -0.2295
LUMO energy (Hartree): 0.0324
HOMO-LUMO gap (Hartree): 0.2618
Electronic spatial extent r2 (Bohr^2): 1339.2588
Zero-point vibrational energy (Hartree): 0.205981
Internal energy at 0 K (Hartree): -388.319437
Internal energy at 298.15 K (Hartree): -388.309777
Enthalpy at 298.15 K (Hartree): -388.308832
Free energy at 298.15 K (Hartree): -388.353286
Heat capacity at 298.15 K (cal/mol K): 37.345
Atomization energy at 0 K (kcal/mol): -2181.7609417401
Atomization energy at 298.15 K (kcal/mol): -2196.1409379841
Atomization enthalpy at 298.15 K (kcal/mol): -2209.181202513
Atomization free energy at 298.15 K (kcal/mol): -2027.0046721601