Molecule SMILES: CC(C(O)C=O)C1CC1
Rotational constants A, B, C (GHz): 2.91888, 1.02854, 0.82128
Dipole moment mu (Debye): 2.2645
Isotropic polarizability alpha (Bohr^3): 79.97
HOMO energy (Hartree): -0.2626
LUMO energy (Hartree): -0.0379
HOMO-LUMO gap (Hartree): 0.2246
Electronic spatial extent r2 (Bohr^2): 1425.9582
Zero-point vibrational energy (Hartree): 0.180067
Internal energy at 0 K (Hartree): -424.221444
Internal energy at 298.15 K (Hartree): -424.211481
Enthalpy at 298.15 K (Hartree): -424.210537
Free energy at 298.15 K (Hartree): -424.256972
Heat capacity at 298.15 K (cal/mol K): 36.578
Atomization energy at 0 K (kcal/mol): -1983.9362194541
Atomization energy at 298.15 K (kcal/mol): -1996.348347474
Atomization enthalpy at 298.15 K (kcal/mol): -2008.203247502
Atomization free energy at 298.15 K (kcal/mol): -1843.348475585