Molecule SMILES: CC12CC(C)(O1)C2O
Rotational constants A, B, C (GHz): 3.11622, 2.05274, 1.57023
Dipole moment mu (Debye): 1.6413
Isotropic polarizability alpha (Bohr^3): 68.61
HOMO energy (Hartree): -0.2444
LUMO energy (Hartree): 0.0884
HOMO-LUMO gap (Hartree): 0.3328
Electronic spatial extent r2 (Bohr^2): 886.688
Zero-point vibrational energy (Hartree): 0.151878
Internal energy at 0 K (Hartree): -384.893371
Internal energy at 298.15 K (Hartree): -384.885324
Enthalpy at 298.15 K (Hartree): -384.88438
Free energy at 298.15 K (Hartree): -384.925065
Heat capacity at 298.15 K (cal/mol K): 31.226
Atomization energy at 0 K (kcal/mol): -1682.2581301591
Atomization energy at 298.15 K (kcal/mol): -1693.2062796821
Atomization enthalpy at 298.15 K (kcal/mol): -1703.282819204
Atomization free energy at 298.15 K (kcal/mol): -1561.7625969611