Molecule SMILES: CCC1(O)C2CC1C2C
Rotational constants A, B, C (GHz): 2.78594, 1.33937, 1.09025
Dipole moment mu (Debye): 1.3691
Isotropic polarizability alpha (Bohr^3): 86.62
HOMO energy (Hartree): -0.2513
LUMO energy (Hartree): 0.0733
HOMO-LUMO gap (Hartree): 0.3246
Electronic spatial extent r2 (Bohr^2): 1239.1874
Zero-point vibrational energy (Hartree): 0.205081
Internal energy at 0 K (Hartree): -388.237863
Internal energy at 298.15 K (Hartree): -388.228449
Enthalpy at 298.15 K (Hartree): -388.227505
Free energy at 298.15 K (Hartree): -388.271524
Heat capacity at 298.15 K (cal/mol K): 37.035
Atomization energy at 0 K (kcal/mol): -2130.5725225741
Atomization energy at 298.15 K (kcal/mol): -2145.106886032
Atomization enthalpy at 298.15 K (kcal/mol): -2158.14777807
Atomization free energy at 298.15 K (kcal/mol): -1975.698281302