Molecule SMILES: CCC12CCC1OCO2
Rotational constants A, B, C (GHz): 2.66201, 1.47792, 1.20545
Dipole moment mu (Debye): 1.268
Isotropic polarizability alpha (Bohr^3): 77.24
HOMO energy (Hartree): -0.2514
LUMO energy (Hartree): 0.0781
HOMO-LUMO gap (Hartree): 0.3295
Electronic spatial extent r2 (Bohr^2): 1133.2398
Zero-point vibrational energy (Hartree): 0.183071
Internal energy at 0 K (Hartree): -424.226153
Internal energy at 298.15 K (Hartree): -424.217623
Enthalpy at 298.15 K (Hartree): -424.216679
Free energy at 298.15 K (Hartree): -424.259387
Heat capacity at 298.15 K (cal/mol K): 32.73
Atomization energy at 0 K (kcal/mol): -1986.8911593351
Atomization energy at 298.15 K (kcal/mol): -2000.2025077521
Atomization enthalpy at 298.15 K (kcal/mol): -2012.05740778
Atomization free energy at 298.15 K (kcal/mol): -1844.8639098201