Molecule SMILES: CC12CC3C(O1)C23CO
Rotational constants A, B, C (GHz): 2.448, 1.5827, 1.31648
Dipole moment mu (Debye): 1.4706
Isotropic polarizability alpha (Bohr^3): 74.92
HOMO energy (Hartree): -0.2299
LUMO energy (Hartree): 0.0706
HOMO-LUMO gap (Hartree): 0.3005
Electronic spatial extent r2 (Bohr^2): 1058.8194
Zero-point vibrational energy (Hartree): 0.158203
Internal energy at 0 K (Hartree): -422.961043
Internal energy at 298.15 K (Hartree): -422.952545
Enthalpy at 298.15 K (Hartree): -422.951601
Free energy at 298.15 K (Hartree): -422.994083
Heat capacity at 298.15 K (cal/mol K): 32.615
Atomization energy at 0 K (kcal/mol): -1820.8748682591
Atomization energy at 298.15 K (kcal/mol): -1832.4291914761
Atomization enthalpy at 298.15 K (kcal/mol): -1843.098099494
Atomization free energy at 298.15 K (kcal/mol): -1692.09684377