Molecule SMILES: CC1C(C)C1CCO
Rotational constants A, B, C (GHz): 3.22115, 1.09605, 0.98714
Dipole moment mu (Debye): 1.3331
Isotropic polarizability alpha (Bohr^3): 78.56
HOMO energy (Hartree): -0.2591
LUMO energy (Hartree): 0.078
HOMO-LUMO gap (Hartree): 0.3371
Electronic spatial extent r2 (Bohr^2): 1303.5571
Zero-point vibrational energy (Hartree): 0.198869
Internal energy at 0 K (Hartree): -350.191273
Internal energy at 298.15 K (Hartree): -350.181242
Enthalpy at 298.15 K (Hartree): -350.180297
Free energy at 298.15 K (Hartree): -350.226299
Heat capacity at 298.15 K (cal/mol K): 36.006
Atomization energy at 0 K (kcal/mol): -2005.1849292121
Atomization energy at 298.15 K (kcal/mol): -2018.4429393641
Atomization enthalpy at 298.15 K (kcal/mol): -2030.890835397
Atomization free energy at 298.15 K (kcal/mol): -1860.29435613