Molecule SMILES: CCC1(OC1C=O)C=O
Rotational constants A, B, C (GHz): 2.55042, 1.23043, 0.9857
Dipole moment mu (Debye): 1.9151
Isotropic polarizability alpha (Bohr^3): 71.85
HOMO energy (Hartree): -0.2685
LUMO energy (Hartree): -0.0704
HOMO-LUMO gap (Hartree): 0.198
Electronic spatial extent r2 (Bohr^2): 1222.571
Zero-point vibrational energy (Hartree): 0.131847
Internal energy at 0 K (Hartree): -458.959041
Internal energy at 298.15 K (Hartree): -458.949515
Enthalpy at 298.15 K (Hartree): -458.948571
Free energy at 298.15 K (Hartree): -458.993925
Heat capacity at 298.15 K (cal/mol K): 33.18
Atomization energy at 0 K (kcal/mol): -1683.2853623921
Atomization energy at 298.15 K (kcal/mol): -1692.4168733601
Atomization enthalpy at 298.15 K (kcal/mol): -1701.8997893681
Atomization free energy at 298.15 K (kcal/mol): -1568.7794025991