Molecule SMILES: CCC1(CC1)CCO
Rotational constants A, B, C (GHz): 2.60092, 1.33768, 1.03025
Dipole moment mu (Debye): 1.3994
Isotropic polarizability alpha (Bohr^3): 78.05
HOMO energy (Hartree): -0.2608
LUMO energy (Hartree): 0.079
HOMO-LUMO gap (Hartree): 0.3398
Electronic spatial extent r2 (Bohr^2): 1237.9119
Zero-point vibrational energy (Hartree): 0.199128
Internal energy at 0 K (Hartree): -350.192332
Internal energy at 298.15 K (Hartree): -350.18265
Enthalpy at 298.15 K (Hartree): -350.181706
Free energy at 298.15 K (Hartree): -350.227012
Heat capacity at 298.15 K (cal/mol K): 35.561
Atomization energy at 0 K (kcal/mol): -2005.8494612431
Atomization energy at 298.15 K (kcal/mol): -2019.3264720361
Atomization enthalpy at 298.15 K (kcal/mol): -2031.774995578
Atomization free energy at 298.15 K (kcal/mol): -1860.7417700471