Molecule SMILES: CC12C3CC3C1OC2=O
Rotational constants A, B, C (GHz): 2.48114, 1.83018, 1.49568
Dipole moment mu (Debye): 4.2423
Isotropic polarizability alpha (Bohr^3): 70.7
HOMO energy (Hartree): -0.2537
LUMO energy (Hartree): 0.0081
HOMO-LUMO gap (Hartree): 0.2619
Electronic spatial extent r2 (Bohr^2): 950.2126
Zero-point vibrational energy (Hartree): 0.136115
Internal energy at 0 K (Hartree): -421.8139
Internal energy at 298.15 K (Hartree): -421.806435
Enthalpy at 298.15 K (Hartree): -421.805491
Free energy at 298.15 K (Hartree): -421.845575
Heat capacity at 298.15 K (cal/mol K): 29.258
Atomization energy at 0 K (kcal/mol): -1728.8839313861
Atomization energy at 298.15 K (kcal/mol): -1739.3093659121
Atomization enthalpy at 298.15 K (kcal/mol): -1748.7922819201
Atomization free energy at 298.15 K (kcal/mol): -1612.6203188841