Molecule SMILES: OC1C2C1C1(O)CCC21
Rotational constants A, B, C (GHz): 2.86835, 1.3952, 1.19397
Dipole moment mu (Debye): 1.8056
Isotropic polarizability alpha (Bohr^3): 74.31
HOMO energy (Hartree): -0.2265
LUMO energy (Hartree): 0.0644
HOMO-LUMO gap (Hartree): 0.2908
Electronic spatial extent r2 (Bohr^2): 1095.2521
Zero-point vibrational energy (Hartree): 0.158301
Internal energy at 0 K (Hartree): -422.957089
Internal energy at 298.15 K (Hartree): -422.948863
Enthalpy at 298.15 K (Hartree): -422.947919
Free energy at 298.15 K (Hartree): -422.989249
Heat capacity at 298.15 K (cal/mol K): 33.044
Atomization energy at 0 K (kcal/mol): -1818.3936976731
Atomization energy at 298.15 K (kcal/mol): -1830.1187033381
Atomization enthalpy at 298.15 K (kcal/mol): -1840.787611356
Atomization free energy at 298.15 K (kcal/mol): -1689.063465264