Molecule SMILES: CC1=CCCCC1(C)O
Rotational constants A, B, C (GHz): 2.12433, 1.6222, 1.16078
Dipole moment mu (Debye): 1.2807
Isotropic polarizability alpha (Bohr^3): 87.81
HOMO energy (Hartree): -0.2327
LUMO energy (Hartree): 0.0255
HOMO-LUMO gap (Hartree): 0.2582
Electronic spatial extent r2 (Bohr^2): 1194.2822
Zero-point vibrational energy (Hartree): 0.205413
Internal energy at 0 K (Hartree): -388.320113
Internal energy at 298.15 K (Hartree): -388.310473
Enthalpy at 298.15 K (Hartree): -388.309529
Free energy at 298.15 K (Hartree): -388.35372
Heat capacity at 298.15 K (cal/mol K): 37.843
Atomization energy at 0 K (kcal/mol): -2182.1851378241
Atomization energy at 298.15 K (kcal/mol): -2196.5776842481
Atomization enthalpy at 298.15 K (kcal/mol): -2209.618576286
Atomization free energy at 298.15 K (kcal/mol): -2027.2770110661