Molecule SMILES: CCC1(O)C2CC1C2O
Rotational constants A, B, C (GHz): 2.80899, 1.38643, 1.11757
Dipole moment mu (Debye): 2.9062
Isotropic polarizability alpha (Bohr^3): 78.6
HOMO energy (Hartree): -0.2401
LUMO energy (Hartree): 0.0608
HOMO-LUMO gap (Hartree): 0.3009
Electronic spatial extent r2 (Bohr^2): 1169.5868
Zero-point vibrational energy (Hartree): 0.182489
Internal energy at 0 K (Hartree): -424.175157
Internal energy at 298.15 K (Hartree): -424.166529
Enthalpy at 298.15 K (Hartree): -424.165585
Free energy at 298.15 K (Hartree): -424.207959
Heat capacity at 298.15 K (cal/mol K): 34.853
Atomization energy at 0 K (kcal/mol): -1954.8907103711
Atomization energy at 298.15 K (kcal/mol): -1968.1405629061
Atomization enthalpy at 298.15 K (kcal/mol): -1979.995462934
Atomization free energy at 298.15 K (kcal/mol): -1812.592376968