Molecule SMILES: O=C1CC23CCC2(C1)O3
Rotational constants A, B, C (GHz): 3.81632, 1.3956, 1.24584
Dipole moment mu (Debye): 3.14
Isotropic polarizability alpha (Bohr^3): 71.66
HOMO energy (Hartree): -0.2504
LUMO energy (Hartree): -0.0216
HOMO-LUMO gap (Hartree): 0.2288
Electronic spatial extent r2 (Bohr^2): 1022.2581
Zero-point vibrational energy (Hartree): 0.136084
Internal energy at 0 K (Hartree): -421.813946
Internal energy at 298.15 K (Hartree): -421.806758
Enthalpy at 298.15 K (Hartree): -421.805814
Free energy at 298.15 K (Hartree): -421.845544
Heat capacity at 298.15 K (cal/mol K): 28.739
Atomization energy at 0 K (kcal/mol): -1728.9127968001
Atomization energy at 298.15 K (kcal/mol): -1739.5120513191
Atomization enthalpy at 298.15 K (kcal/mol): -1748.994967327
Atomization free energy at 298.15 K (kcal/mol): -1612.6008661051