Molecule SMILES: CCC1C(=O)OC1(C)C
Rotational constants A, B, C (GHz): 2.1973, 1.34281, 1.03949
Dipole moment mu (Debye): 4.2077
Isotropic polarizability alpha (Bohr^3): 78.52
HOMO energy (Hartree): -0.2627
LUMO energy (Hartree): 0.0152
HOMO-LUMO gap (Hartree): 0.2779
Electronic spatial extent r2 (Bohr^2): 1277.2667
Zero-point vibrational energy (Hartree): 0.180327
Internal energy at 0 K (Hartree): -424.277274
Internal energy at 298.15 K (Hartree): -424.267305
Enthalpy at 298.15 K (Hartree): -424.26636
Free energy at 298.15 K (Hartree): -424.311996
Heat capacity at 298.15 K (cal/mol K): 36.712
Atomization energy at 0 K (kcal/mol): -2018.970046924
Atomization energy at 298.15 K (kcal/mol): -2031.3784098901
Atomization enthalpy at 298.15 K (kcal/mol): -2043.2326824091
Atomization free energy at 298.15 K (kcal/mol): -1877.8765308011