Molecule SMILES: CC1CCCC1(C)O
Rotational constants A, B, C (GHz): 2.36147, 2.13484, 1.52893
Dipole moment mu (Debye): 1.2741
Isotropic polarizability alpha (Bohr^3): 76.77
HOMO energy (Hartree): -0.2559
LUMO energy (Hartree): 0.0688
HOMO-LUMO gap (Hartree): 0.3248
Electronic spatial extent r2 (Bohr^2): 971.6487
Zero-point vibrational energy (Hartree): 0.200264
Internal energy at 0 K (Hartree): -350.230115
Internal energy at 298.15 K (Hartree): -350.221142
Enthalpy at 298.15 K (Hartree): -350.220197
Free energy at 298.15 K (Hartree): -350.262938
Heat capacity at 298.15 K (cal/mol K): 34.713
Atomization energy at 0 K (kcal/mol): -2029.5586337901
Atomization energy at 298.15 K (kcal/mol): -2043.4805484641
Atomization enthalpy at 298.15 K (kcal/mol): -2055.928444497
Atomization free energy at 298.15 K (kcal/mol): -1883.2856583811