Molecule SMILES: CC12C3CC4C(C13)C24O
Rotational constants A, B, C (GHz): 2.2746, 2.16387, 1.50629
Dipole moment mu (Debye): 1.2873
Isotropic polarizability alpha (Bohr^3): 77.89
HOMO energy (Hartree): -0.2133
LUMO energy (Hartree): 0.0751
HOMO-LUMO gap (Hartree): 0.2885
Electronic spatial extent r2 (Bohr^2): 953.7654
Zero-point vibrational energy (Hartree): 0.159738
Internal energy at 0 K (Hartree): -385.848031
Internal energy at 298.15 K (Hartree): -385.840444
Enthalpy at 298.15 K (Hartree): -385.8395
Free energy at 298.15 K (Hartree): -385.879447
Heat capacity at 298.15 K (cal/mol K): 31.148
Atomization energy at 0 K (kcal/mol): -1886.6346739141
Atomization energy at 298.15 K (kcal/mol): -1898.7612853391
Atomization enthalpy at 298.15 K (kcal/mol): -1909.430193357
Atomization free energy at 298.15 K (kcal/mol): -1757.0935984811