Molecule SMILES: CCC1C2OC2C1CO
Rotational constants A, B, C (GHz): 2.00742, 1.42925, 0.96242
Dipole moment mu (Debye): 1.7987
Isotropic polarizability alpha (Bohr^3): 77.63
HOMO energy (Hartree): -0.253
LUMO energy (Hartree): 0.0622
HOMO-LUMO gap (Hartree): 0.3152
Electronic spatial extent r2 (Bohr^2): 1291.2039
Zero-point vibrational energy (Hartree): 0.181342
Internal energy at 0 K (Hartree): -424.180814
Internal energy at 298.15 K (Hartree): -424.171276
Enthalpy at 298.15 K (Hartree): -424.170331
Free energy at 298.15 K (Hartree): -424.215574
Heat capacity at 298.15 K (cal/mol K): 35.16
Atomization energy at 0 K (kcal/mol): -1958.4405287841
Atomization energy at 298.15 K (kcal/mol): -1971.119348129
Atomization enthalpy at 298.15 K (kcal/mol): -1982.973620648
Atomization free energy at 298.15 K (kcal/mol): -1817.370858003