Molecule SMILES: CC12C3OC4C(C13)C24C
Rotational constants A, B, C (GHz): 2.29246, 2.17335, 1.51608
Dipole moment mu (Debye): 1.5111
Isotropic polarizability alpha (Bohr^3): 77.23
HOMO energy (Hartree): -0.2214
LUMO energy (Hartree): 0.0906
HOMO-LUMO gap (Hartree): 0.312
Electronic spatial extent r2 (Bohr^2): 956.9207
Zero-point vibrational energy (Hartree): 0.159282
Internal energy at 0 K (Hartree): -385.843701
Internal energy at 298.15 K (Hartree): -385.836062
Enthalpy at 298.15 K (Hartree): -385.835117
Free energy at 298.15 K (Hartree): -385.875294
Heat capacity at 298.15 K (cal/mol K): 30.78
Atomization energy at 0 K (kcal/mol): -1883.9175599441
Atomization energy at 298.15 K (kcal/mol): -1896.0115409011
Atomization enthalpy at 298.15 K (kcal/mol): -1906.67982141
Atomization free energy at 298.15 K (kcal/mol): -1754.487553604