Molecule SMILES: CCC12CCC1COC2
Rotational constants A, B, C (GHz): 2.55502, 1.41783, 1.16284
Dipole moment mu (Debye): 1.5435
Isotropic polarizability alpha (Bohr^3): 84.31
HOMO energy (Hartree): -0.2467
LUMO energy (Hartree): 0.0798
HOMO-LUMO gap (Hartree): 0.3265
Electronic spatial extent r2 (Bohr^2): 1193.2018
Zero-point vibrational energy (Hartree): 0.207349
Internal energy at 0 K (Hartree): -388.293812
Internal energy at 298.15 K (Hartree): -388.285062
Enthalpy at 298.15 K (Hartree): -388.284118
Free energy at 298.15 K (Hartree): -388.327373
Heat capacity at 298.15 K (cal/mol K): 34.013
Atomization energy at 0 K (kcal/mol): -2165.6810236151
Atomization energy at 298.15 K (kcal/mol): -2180.6320530491
Atomization enthalpy at 298.15 K (kcal/mol): -2193.672945087
Atomization free energy at 298.15 K (kcal/mol): -2010.7440314431