Molecule SMILES: CCC1(O)C(C)C1C=O
Rotational constants A, B, C (GHz): 1.70994, 1.36906, 1.05079
Dipole moment mu (Debye): 2.7516
Isotropic polarizability alpha (Bohr^3): 81.12
HOMO energy (Hartree): -0.2409
LUMO energy (Hartree): -0.0181
HOMO-LUMO gap (Hartree): 0.2228
Electronic spatial extent r2 (Bohr^2): 1302.9594
Zero-point vibrational energy (Hartree): 0.179322
Internal energy at 0 K (Hartree): -424.228245
Internal energy at 298.15 K (Hartree): -424.217829
Enthalpy at 298.15 K (Hartree): -424.216884
Free energy at 298.15 K (Hartree): -424.263461
Heat capacity at 298.15 K (cal/mol K): 38.186
Atomization energy at 0 K (kcal/mol): -1988.2039081631
Atomization energy at 298.15 K (kcal/mol): -2000.331774606
Atomization enthalpy at 298.15 K (kcal/mol): -2012.186047125
Atomization free energy at 298.15 K (kcal/mol): -1847.420381486