Molecule SMILES: CCC12OC1C(=O)C=C2
Rotational constants A, B, C (GHz): 4.27458, 1.12803, 1.00054
Dipole moment mu (Debye): 3.7504
Isotropic polarizability alpha (Bohr^3): 74.16
HOMO energy (Hartree): -0.2424
LUMO energy (Hartree): -0.0704
HOMO-LUMO gap (Hartree): 0.1719
Electronic spatial extent r2 (Bohr^2): 1201.7588
Zero-point vibrational energy (Hartree): 0.135114
Internal energy at 0 K (Hartree): -421.832577
Internal energy at 298.15 K (Hartree): -421.824408
Enthalpy at 298.15 K (Hartree): -421.823464
Free energy at 298.15 K (Hartree): -421.865503
Heat capacity at 298.15 K (cal/mol K): 30.707
Atomization energy at 0 K (kcal/mol): -1740.6039169791
Atomization energy at 298.15 K (kcal/mol): -1750.587585169
Atomization enthalpy at 298.15 K (kcal/mol): -1760.070501177
Atomization free energy at 298.15 K (kcal/mol): -1625.125318236