Molecule SMILES: CCC1(CC1)OC=O
Rotational constants A, B, C (GHz): 2.72019, 1.60434, 1.17955
Dipole moment mu (Debye): 3.9867
Isotropic polarizability alpha (Bohr^3): 68.77
HOMO energy (Hartree): -0.2711
LUMO energy (Hartree): 0.0052
HOMO-LUMO gap (Hartree): 0.2762
Electronic spatial extent r2 (Bohr^2): 1064.7098
Zero-point vibrational energy (Hartree): 0.151737
Internal energy at 0 K (Hartree): -384.954121
Internal energy at 298.15 K (Hartree): -384.945445
Enthalpy at 298.15 K (Hartree): -384.944501
Free energy at 298.15 K (Hartree): -384.987487
Heat capacity at 298.15 K (cal/mol K): 31.359
Atomization energy at 0 K (kcal/mol): -1720.379301909
Atomization energy at 298.15 K (kcal/mol): -1730.9327482711
Atomization enthalpy at 298.15 K (kcal/mol): -1741.009287793
Atomization free energy at 298.15 K (kcal/mol): -1600.932963759