Molecule SMILES: CC1(CCC1)OC=O
Rotational constants A, B, C (GHz): 4.12901, 1.29979, 1.21688
Dipole moment mu (Debye): 4.2807
Isotropic polarizability alpha (Bohr^3): 68.71
HOMO energy (Hartree): -0.2684
LUMO energy (Hartree): 0.0092
HOMO-LUMO gap (Hartree): 0.2776
Electronic spatial extent r2 (Bohr^2): 1054.9378
Zero-point vibrational energy (Hartree): 0.152424
Internal energy at 0 K (Hartree): -384.959507
Internal energy at 298.15 K (Hartree): -384.951237
Enthalpy at 298.15 K (Hartree): -384.950293
Free energy at 298.15 K (Hartree): -384.992211
Heat capacity at 298.15 K (cal/mol K): 30.427
Atomization energy at 0 K (kcal/mol): -1723.759065383
Atomization energy at 298.15 K (kcal/mol): -1734.5672803991
Atomization enthalpy at 298.15 K (kcal/mol): -1744.643819921
Atomization free energy at 298.15 K (kcal/mol): -1603.8973162751