Molecule SMILES: O=C1C2C3C2C2(CC2)C13
Rotational constants A, B, C (GHz): 3.23778, 1.57282, 1.30566
Dipole moment mu (Debye): 3.4309
Isotropic polarizability alpha (Bohr^3): 76.34
HOMO energy (Hartree): -0.2312
LUMO energy (Hartree): 0.009
HOMO-LUMO gap (Hartree): 0.2402
Electronic spatial extent r2 (Bohr^2): 994.3483
Zero-point vibrational energy (Hartree): 0.136285
Internal energy at 0 K (Hartree): -384.639135
Internal energy at 298.15 K (Hartree): -384.632159
Enthalpy at 298.15 K (Hartree): -384.631214
Free energy at 298.15 K (Hartree): -384.670402
Heat capacity at 298.15 K (cal/mol K): 28.396
Atomization energy at 0 K (kcal/mol): -1755.8931737641
Atomization energy at 298.15 K (kcal/mol): -1766.6260877
Atomization enthalpy at 298.15 K (kcal/mol): -1776.108376199
Atomization free energy at 298.15 K (kcal/mol): -1639.629561262