Molecule SMILES: CC12OC3C(C13)C2C=O
Rotational constants A, B, C (GHz): 2.74889, 1.52504, 1.24829
Dipole moment mu (Debye): 3.3951
Isotropic polarizability alpha (Bohr^3): 71.76
HOMO energy (Hartree): -0.2356
LUMO energy (Hartree): -0.0275
HOMO-LUMO gap (Hartree): 0.2081
Electronic spatial extent r2 (Bohr^2): 1037.5493
Zero-point vibrational energy (Hartree): 0.134177
Internal energy at 0 K (Hartree): -421.769699
Internal energy at 298.15 K (Hartree): -421.761793
Enthalpy at 298.15 K (Hartree): -421.760848
Free energy at 298.15 K (Hartree): -421.802543
Heat capacity at 298.15 K (cal/mol K): 30.015
Atomization energy at 0 K (kcal/mol): -1701.1474060771
Atomization energy at 298.15 K (kcal/mol): -1711.296109134
Atomization enthalpy at 298.15 K (kcal/mol): -1720.778397633
Atomization free energy at 298.15 K (kcal/mol): -1585.6173515961