Molecule SMILES: COCC1CCC2CC12
Rotational constants A, B, C (GHz): 3.84778, 0.90961, 0.81232
Dipole moment mu (Debye): 0.8192
Isotropic polarizability alpha (Bohr^3): 85.95
HOMO energy (Hartree): -0.2493
LUMO energy (Hartree): 0.089
HOMO-LUMO gap (Hartree): 0.3383
Electronic spatial extent r2 (Bohr^2): 1509.1791
Zero-point vibrational energy (Hartree): 0.207091
Internal energy at 0 K (Hartree): -388.283794
Internal energy at 298.15 K (Hartree): -388.274749
Enthalpy at 298.15 K (Hartree): -388.273805
Free energy at 298.15 K (Hartree): -388.31794
Heat capacity at 298.15 K (cal/mol K): 34.427
Atomization energy at 0 K (kcal/mol): -2159.3946384531
Atomization energy at 298.15 K (kcal/mol): -2174.160552732
Atomization enthalpy at 298.15 K (kcal/mol): -2187.20144477
Atomization free energy at 298.15 K (kcal/mol): -2004.8247390461