Molecule SMILES: CCOC12CC3C(C1)C23
Rotational constants A, B, C (GHz): 4.33224, 1.03746, 0.99019
Dipole moment mu (Debye): 0.7157
Isotropic polarizability alpha (Bohr^3): 82.52
HOMO energy (Hartree): -0.2309
LUMO energy (Hartree): 0.0885
HOMO-LUMO gap (Hartree): 0.3194
Electronic spatial extent r2 (Bohr^2): 1305.2828
Zero-point vibrational energy (Hartree): 0.182397
Internal energy at 0 K (Hartree): -387.035524
Internal energy at 298.15 K (Hartree): -387.027133
Enthalpy at 298.15 K (Hartree): -387.026189
Free energy at 298.15 K (Hartree): -387.068915
Heat capacity at 298.15 K (cal/mol K): 32.671
Atomization energy at 0 K (kcal/mol): -2003.9455989371
Atomization energy at 298.15 K (kcal/mol): -2017.344798614
Atomization enthalpy at 298.15 K (kcal/mol): -2029.199698642
Atomization free energy at 298.15 K (kcal/mol): -1862.272892007