Molecule SMILES: CCC1C2(O)CCC12O
Rotational constants A, B, C (GHz): 2.09421, 1.29017, 1.18989
Dipole moment mu (Debye): 1.2072
Isotropic polarizability alpha (Bohr^3): 78.94
HOMO energy (Hartree): -0.2227
LUMO energy (Hartree): 0.0654
HOMO-LUMO gap (Hartree): 0.288
Electronic spatial extent r2 (Bohr^2): 1230.3839
Zero-point vibrational energy (Hartree): 0.180558
Internal energy at 0 K (Hartree): -424.193055
Internal energy at 298.15 K (Hartree): -424.183252
Enthalpy at 298.15 K (Hartree): -424.182308
Free energy at 298.15 K (Hartree): -424.227433
Heat capacity at 298.15 K (cal/mol K): 37.051
Atomization energy at 0 K (kcal/mol): -1966.1218664531
Atomization energy at 298.15 K (kcal/mol): -1978.634395913
Atomization enthalpy at 298.15 K (kcal/mol): -1990.489295941
Atomization free energy at 298.15 K (kcal/mol): -1824.812487234