Molecule SMILES: CC1=C2CCC2OC1=O
Rotational constants A, B, C (GHz): 2.81682, 1.62049, 1.10904
Dipole moment mu (Debye): 4.8074
Isotropic polarizability alpha (Bohr^3): 77
HOMO energy (Hartree): -0.2548
LUMO energy (Hartree): -0.0373
HOMO-LUMO gap (Hartree): 0.2175
Electronic spatial extent r2 (Bohr^2): 1082.5265
Zero-point vibrational energy (Hartree): 0.136453
Internal energy at 0 K (Hartree): -421.855157
Internal energy at 298.15 K (Hartree): -421.847324
Enthalpy at 298.15 K (Hartree): -421.84638
Free energy at 298.15 K (Hartree): -421.887711
Heat capacity at 298.15 K (cal/mol K): 29.468
Atomization energy at 0 K (kcal/mol): -1754.7730701991
Atomization energy at 298.15 K (kcal/mol): -1764.9675814131
Atomization enthalpy at 298.15 K (kcal/mol): -1774.4504974211
Atomization free energy at 298.15 K (kcal/mol): -1639.0610381081