Molecule SMILES: CCC1(CC)CC1CO
Rotational constants A, B, C (GHz): 2.17517, 0.98704, 0.8327
Dipole moment mu (Debye): 1.3908
Isotropic polarizability alpha (Bohr^3): 89.6
HOMO energy (Hartree): -0.2555
LUMO energy (Hartree): 0.0782
HOMO-LUMO gap (Hartree): 0.3337
Electronic spatial extent r2 (Bohr^2): 1565.8993
Zero-point vibrational energy (Hartree): 0.227163
Internal energy at 0 K (Hartree): -389.48048
Internal energy at 298.15 K (Hartree): -389.469285
Enthalpy at 298.15 K (Hartree): -389.46834
Free energy at 298.15 K (Hartree): -389.517032
Heat capacity at 298.15 K (cal/mol K): 41.119
Atomization energy at 0 K (kcal/mol): -2282.4742537131
Atomization energy at 298.15 K (kcal/mol): -2297.6681291301
Atomization enthalpy at 298.15 K (kcal/mol): -2311.894385669
Atomization free energy at 298.15 K (kcal/mol): -2116.043179188