Molecule SMILES: C1C2C3OC22CC=CC132
Rotational constants A, B, C (GHz): 3.06581, 2.01053, 1.74005
Dipole moment mu (Debye): 1.7586
Isotropic polarizability alpha (Bohr^3): 76.77
HOMO energy (Hartree): -0.2255
LUMO energy (Hartree): 0.0054
HOMO-LUMO gap (Hartree): 0.2309
Electronic spatial extent r2 (Bohr^2): 848.8989
Zero-point vibrational energy (Hartree): 0.137353
Internal energy at 0 K (Hartree): -384.58392
Internal energy at 298.15 K (Hartree): -384.577738
Enthalpy at 298.15 K (Hartree): -384.576793
Free energy at 298.15 K (Hartree): -384.614008
Heat capacity at 298.15 K (cal/mol K): 26.519
Atomization energy at 0 K (kcal/mol): -1721.245264329
Atomization energy at 298.15 K (kcal/mol): -1732.476420411
Atomization enthalpy at 298.15 K (kcal/mol): -1741.95870891
Atomization free energy at 298.15 K (kcal/mol): -1604.241818716