Molecule SMILES: CC1(O)CCC(O)CC1
Rotational constants A, B, C (GHz): 2.68481, 1.21734, 1.16116
Dipole moment mu (Debye): 2.2118
Isotropic polarizability alpha (Bohr^3): 80.59
HOMO energy (Hartree): -0.2538
LUMO energy (Hartree): 0.047
HOMO-LUMO gap (Hartree): 0.3009
Electronic spatial extent r2 (Bohr^2): 1219.246
Zero-point vibrational energy (Hartree): 0.20579
Internal energy at 0 K (Hartree): -425.452594
Internal energy at 298.15 K (Hartree): -425.44304
Enthalpy at 298.15 K (Hartree): -425.442095
Free energy at 298.15 K (Hartree): -425.486001
Heat capacity at 298.15 K (cal/mol K): 37.967
Atomization energy at 0 K (kcal/mol): -2128.64230489
Atomization energy at 298.15 K (kcal/mol): -2143.088189579
Atomization enthalpy at 298.15 K (kcal/mol): -2156.128454108
Atomization free energy at 298.15 K (kcal/mol): -1973.3526526601