Molecule SMILES: CCC1(OCC1=O)C=O
Rotational constants A, B, C (GHz): 2.10873, 1.45795, 1.19903
Dipole moment mu (Debye): 2.7164
Isotropic polarizability alpha (Bohr^3): 70.55
HOMO energy (Hartree): -0.2567
LUMO energy (Hartree): -0.0631
HOMO-LUMO gap (Hartree): 0.1936
Electronic spatial extent r2 (Bohr^2): 1126.1575
Zero-point vibrational energy (Hartree): 0.132187
Internal energy at 0 K (Hartree): -458.968082
Internal energy at 298.15 K (Hartree): -458.958714
Enthalpy at 298.15 K (Hartree): -458.95777
Free energy at 298.15 K (Hartree): -459.002779
Heat capacity at 298.15 K (cal/mol K): 32.827
Atomization energy at 0 K (kcal/mol): -1688.9586712611
Atomization energy at 298.15 K (kcal/mol): -1698.1893286511
Atomization enthalpy at 298.15 K (kcal/mol): -1707.672244659
Atomization free energy at 298.15 K (kcal/mol): -1574.335367285