Molecule SMILES: CC12OC3CC(C=C1)C23
Rotational constants A, B, C (GHz): 2.85283, 1.97984, 1.49817
Dipole moment mu (Debye): 1.6666
Isotropic polarizability alpha (Bohr^3): 78.87
HOMO energy (Hartree): -0.2292
LUMO energy (Hartree): 0.0054
HOMO-LUMO gap (Hartree): 0.2345
Electronic spatial extent r2 (Bohr^2): 938.2152
Zero-point vibrational energy (Hartree): 0.160696
Internal energy at 0 K (Hartree): -385.872684
Internal energy at 298.15 K (Hartree): -385.865632
Enthalpy at 298.15 K (Hartree): -385.864688
Free energy at 298.15 K (Hartree): -385.903576
Heat capacity at 298.15 K (cal/mol K): 29.475
Atomization energy at 0 K (kcal/mol): -1902.104653291
Atomization energy at 298.15 K (kcal/mol): -1914.566982031
Atomization enthalpy at 298.15 K (kcal/mol): -1925.235890049
Atomization free energy at 298.15 K (kcal/mol): -1772.234763142