Molecule SMILES: O=C1C2C3C2C2CC3C12
Rotational constants A, B, C (GHz): 3.51235, 1.81918, 1.58128
Dipole moment mu (Debye): 3.3138
Isotropic polarizability alpha (Bohr^3): 74.21
HOMO energy (Hartree): -0.2294
LUMO energy (Hartree): -0.0115
HOMO-LUMO gap (Hartree): 0.218
Electronic spatial extent r2 (Bohr^2): 871.4028
Zero-point vibrational energy (Hartree): 0.139868
Internal energy at 0 K (Hartree): -384.691652
Internal energy at 298.15 K (Hartree): -384.68586
Enthalpy at 298.15 K (Hartree): -384.684916
Free energy at 298.15 K (Hartree): -384.721617
Heat capacity at 298.15 K (cal/mol K): 25.098
Atomization energy at 0 K (kcal/mol): -1788.848063917
Atomization energy at 298.15 K (kcal/mol): -1800.3239485091
Atomization enthalpy at 298.15 K (kcal/mol): -1809.806864517
Atomization free energy at 298.15 K (kcal/mol): -1671.767434697