Molecule SMILES: CC1(O)CCC1OC=O
Rotational constants A, B, C (GHz): 2.77158, 1.05098, 0.93644
Dipole moment mu (Debye): 4.2043
Isotropic polarizability alpha (Bohr^3): 73.51
HOMO energy (Hartree): -0.2702
LUMO energy (Hartree): 0.0098
HOMO-LUMO gap (Hartree): 0.28
Electronic spatial extent r2 (Bohr^2): 1320.2628
Zero-point vibrational energy (Hartree): 0.156614
Internal energy at 0 K (Hartree): -460.179322
Internal energy at 298.15 K (Hartree): -460.16975
Enthalpy at 298.15 K (Hartree): -460.168805
Free energy at 298.15 K (Hartree): -460.214245
Heat capacity at 298.15 K (cal/mol K): 34.877
Atomization energy at 0 K (kcal/mol): -1821.1710525071
Atomization energy at 298.15 K (kcal/mol): -1832.0508035491
Atomization enthalpy at 298.15 K (kcal/mol): -1842.719084058
Atomization free energy at 298.15 K (kcal/mol): -1693.3186037931