Molecule SMILES: CC1CC23CC(O2)C13O
Rotational constants A, B, C (GHz): 2.56903, 1.75198, 1.48712
Dipole moment mu (Debye): 2.0302
Isotropic polarizability alpha (Bohr^3): 76.55
HOMO energy (Hartree): -0.2157
LUMO energy (Hartree): 0.0624
HOMO-LUMO gap (Hartree): 0.278
Electronic spatial extent r2 (Bohr^2): 984.4268
Zero-point vibrational energy (Hartree): 0.157504
Internal energy at 0 K (Hartree): -422.896016
Internal energy at 298.15 K (Hartree): -422.88797
Enthalpy at 298.15 K (Hartree): -422.887025
Free energy at 298.15 K (Hartree): -422.927804
Heat capacity at 298.15 K (cal/mol K): 32.645
Atomization energy at 0 K (kcal/mol): -1780.069840516
Atomization energy at 298.15 K (kcal/mol): -1791.9077978011
Atomization enthalpy at 298.15 K (kcal/mol): -1802.57607831
Atomization free energy at 298.15 K (kcal/mol): -1650.5061747591