Molecule SMILES: C1C2COC3C=CC2C13
Rotational constants A, B, C (GHz): 2.64112, 2.18508, 1.86618
Dipole moment mu (Debye): 1.3692
Isotropic polarizability alpha (Bohr^3): 77.72
HOMO energy (Hartree): -0.24
LUMO energy (Hartree): 0.0053
HOMO-LUMO gap (Hartree): 0.2453
Electronic spatial extent r2 (Bohr^2): 851.2036
Zero-point vibrational energy (Hartree): 0.16392
Internal energy at 0 K (Hartree): -385.882347
Internal energy at 298.15 K (Hartree): -385.876306
Enthalpy at 298.15 K (Hartree): -385.875362
Free energy at 298.15 K (Hartree): -385.912234
Heat capacity at 298.15 K (cal/mol K): 26.753
Atomization energy at 0 K (kcal/mol): -1908.168272758
Atomization energy at 298.15 K (kcal/mol): -1921.265013097
Atomization enthalpy at 298.15 K (kcal/mol): -1931.933921115
Atomization free energy at 298.15 K (kcal/mol): -1777.667736064