Molecule SMILES: C1C2OC3(CCC=C3)C12
Rotational constants A, B, C (GHz): 3.94844, 1.31553, 1.20593
Dipole moment mu (Debye): 1.6966
Isotropic polarizability alpha (Bohr^3): 81.03
HOMO energy (Hartree): -0.2269
LUMO energy (Hartree): 0.0125
HOMO-LUMO gap (Hartree): 0.2394
Electronic spatial extent r2 (Bohr^2): 1090.2177
Zero-point vibrational energy (Hartree): 0.160398
Internal energy at 0 K (Hartree): -385.859818
Internal energy at 298.15 K (Hartree): -385.852442
Enthalpy at 298.15 K (Hartree): -385.851498
Free energy at 298.15 K (Hartree): -385.891771
Heat capacity at 298.15 K (cal/mol K): 29.705
Atomization energy at 0 K (kcal/mol): -1894.0311224971
Atomization energy at 298.15 K (kcal/mol): -1906.290138321
Atomization enthalpy at 298.15 K (kcal/mol): -1916.959046339
Atomization free energy at 298.15 K (kcal/mol): -1764.827019397