Molecule SMILES: CC12C(O)C3C1CC23
Rotational constants A, B, C (GHz): 3.27529, 2.20381, 1.66877
Dipole moment mu (Debye): 1.4608
Isotropic polarizability alpha (Bohr^3): 71.71
HOMO energy (Hartree): -0.2486
LUMO energy (Hartree): 0.0724
HOMO-LUMO gap (Hartree): 0.321
Electronic spatial extent r2 (Bohr^2): 835.6652
Zero-point vibrational energy (Hartree): 0.153812
Internal energy at 0 K (Hartree): -347.731744
Internal energy at 298.15 K (Hartree): -347.724556
Enthalpy at 298.15 K (Hartree): -347.723612
Free energy at 298.15 K (Hartree): -347.762605
Heat capacity at 298.15 K (cal/mol K): 28.623
Atomization energy at 0 K (kcal/mol): -1717.511585779
Atomization energy at 298.15 K (kcal/mol): -1728.999393042
Atomization enthalpy at 298.15 K (kcal/mol): -1739.075932564
Atomization free energy at 298.15 K (kcal/mol): -1596.749361256