Molecule SMILES: CC12C3C1C1OC3C21C
Rotational constants A, B, C (GHz): 2.65689, 1.93822, 1.45597
Dipole moment mu (Debye): 2.0417
Isotropic polarizability alpha (Bohr^3): 77.87
HOMO energy (Hartree): -0.2388
LUMO energy (Hartree): 0.0831
HOMO-LUMO gap (Hartree): 0.3219
Electronic spatial extent r2 (Bohr^2): 968.3529
Zero-point vibrational energy (Hartree): 0.158998
Internal energy at 0 K (Hartree): -385.819588
Internal energy at 298.15 K (Hartree): -385.811981
Enthalpy at 298.15 K (Hartree): -385.811037
Free energy at 298.15 K (Hartree): -385.851138
Heat capacity at 298.15 K (cal/mol K): 30.676
Atomization energy at 0 K (kcal/mol): -1868.7864354271
Atomization energy at 298.15 K (kcal/mol): -1880.9004966721
Atomization enthalpy at 298.15 K (kcal/mol): -1891.56940469
Atomization free energy at 298.15 K (kcal/mol): -1739.3294462001