Molecule SMILES: C1C2C=C3CCOC3C12
Rotational constants A, B, C (GHz): 3.46777, 1.5843, 1.26339
Dipole moment mu (Debye): 1.2252
Isotropic polarizability alpha (Bohr^3): 80.44
HOMO energy (Hartree): -0.2268
LUMO energy (Hartree): 0.0106
HOMO-LUMO gap (Hartree): 0.2374
Electronic spatial extent r2 (Bohr^2): 1025.2042
Zero-point vibrational energy (Hartree): 0.162382
Internal energy at 0 K (Hartree): -385.882939
Internal energy at 298.15 K (Hartree): -385.875907
Enthalpy at 298.15 K (Hartree): -385.874962
Free energy at 298.15 K (Hartree): -385.914496
Heat capacity at 298.15 K (cal/mol K): 28.371
Atomization energy at 0 K (kcal/mol): -1908.5397580861
Atomization energy at 298.15 K (kcal/mol): -1921.0146370061
Atomization enthalpy at 298.15 K (kcal/mol): -1931.682917515
Atomization free energy at 298.15 K (kcal/mol): -1779.0871614221