Molecule SMILES: CC1=CC2C3OC1C23C
Rotational constants A, B, C (GHz): 2.98362, 1.44636, 1.40155
Dipole moment mu (Debye): 1.5635
Isotropic polarizability alpha (Bohr^3): 80.76
HOMO energy (Hartree): -0.2157
LUMO energy (Hartree): 0.0101
HOMO-LUMO gap (Hartree): 0.2258
Electronic spatial extent r2 (Bohr^2): 1057.6119
Zero-point vibrational energy (Hartree): 0.158936
Internal energy at 0 K (Hartree): -385.85768
Internal energy at 298.15 K (Hartree): -385.849692
Enthalpy at 298.15 K (Hartree): -385.848748
Free energy at 298.15 K (Hartree): -385.889749
Heat capacity at 298.15 K (cal/mol K): 31.559
Atomization energy at 0 K (kcal/mol): -1892.6895082551
Atomization energy at 298.15 K (kcal/mol): -1904.5644885711
Atomization enthalpy at 298.15 K (kcal/mol): -1915.233396589
Atomization free energy at 298.15 K (kcal/mol): -1763.5581961991