Molecule SMILES: CC1C2C3OC(=O)C1C23
Rotational constants A, B, C (GHz): 2.48619, 2.01846, 1.52418
Dipole moment mu (Debye): 4.3042
Isotropic polarizability alpha (Bohr^3): 70.22
HOMO energy (Hartree): -0.2611
LUMO energy (Hartree): 0.0079
HOMO-LUMO gap (Hartree): 0.2689
Electronic spatial extent r2 (Bohr^2): 915.6685
Zero-point vibrational energy (Hartree): 0.137528
Internal energy at 0 K (Hartree): -421.837461
Internal energy at 298.15 K (Hartree): -421.830475
Enthalpy at 298.15 K (Hartree): -421.829531
Free energy at 298.15 K (Hartree): -421.868721
Heat capacity at 298.15 K (cal/mol K): 27.918
Atomization energy at 0 K (kcal/mol): -1743.6686709351
Atomization energy at 298.15 K (kcal/mol): -1754.394682272
Atomization enthalpy at 298.15 K (kcal/mol): -1763.87759828
Atomization free energy at 298.15 K (kcal/mol): -1627.144642198