Molecule SMILES: OC12CC3C(C13)C21CO1
Rotational constants A, B, C (GHz): 2.76623, 1.87138, 1.49427
Dipole moment mu (Debye): 1.541
Isotropic polarizability alpha (Bohr^3): 71.34
HOMO energy (Hartree): -0.2536
LUMO energy (Hartree): 0.079
HOMO-LUMO gap (Hartree): 0.3326
Electronic spatial extent r2 (Bohr^2): 919.329
Zero-point vibrational energy (Hartree): 0.13595
Internal energy at 0 K (Hartree): -421.747316
Internal energy at 298.15 K (Hartree): -421.74027
Enthalpy at 298.15 K (Hartree): -421.739325
Free energy at 298.15 K (Hartree): -421.778336
Heat capacity at 298.15 K (cal/mol K): 29.098
Atomization energy at 0 K (kcal/mol): -1687.1018721301
Atomization energy at 298.15 K (kcal/mol): -1697.790232927
Atomization enthalpy at 298.15 K (kcal/mol): -1707.272521426
Atomization free energy at 298.15 K (kcal/mol): -1570.4272412331