Molecule SMILES: OCCC1CC2CC12O
Rotational constants A, B, C (GHz): 3.26314, 0.86587, 0.79094
Dipole moment mu (Debye): 0.8779
Isotropic polarizability alpha (Bohr^3): 78.75
HOMO energy (Hartree): -0.2453
LUMO energy (Hartree): 0.077
HOMO-LUMO gap (Hartree): 0.3223
Electronic spatial extent r2 (Bohr^2): 1511.0081
Zero-point vibrational energy (Hartree): 0.181337
Internal energy at 0 K (Hartree): -424.185612
Internal energy at 298.15 K (Hartree): -424.176013
Enthalpy at 298.15 K (Hartree): -424.175069
Free energy at 298.15 K (Hartree): -424.220318
Heat capacity at 298.15 K (cal/mol K): 35.916
Atomization energy at 0 K (kcal/mol): -1961.4513169661
Atomization energy at 298.15 K (kcal/mol): -1974.091858262
Atomization enthalpy at 298.15 K (kcal/mol): -1985.94675829
Atomization free energy at 298.15 K (kcal/mol): -1820.3477606991