Molecule SMILES: O=C1CC23CC12CC=C3
Rotational constants A, B, C (GHz): 2.92543, 1.72109, 1.47925
Dipole moment mu (Debye): 3.2103
Isotropic polarizability alpha (Bohr^3): 77.2
HOMO energy (Hartree): -0.2337
LUMO energy (Hartree): -0.0106
HOMO-LUMO gap (Hartree): 0.2231
Electronic spatial extent r2 (Bohr^2): 937.7284
Zero-point vibrational energy (Hartree): 0.137422
Internal energy at 0 K (Hartree): -384.679975
Internal energy at 298.15 K (Hartree): -384.673078
Enthalpy at 298.15 K (Hartree): -384.672133
Free energy at 298.15 K (Hartree): -384.71111
Heat capacity at 298.15 K (cal/mol K): 28.148
Atomization energy at 0 K (kcal/mol): -1781.5206413241
Atomization energy at 298.15 K (kcal/mol): -1792.3031284711
Atomization enthalpy at 298.15 K (kcal/mol): -1801.78541697
Atomization free energy at 298.15 K (kcal/mol): -1665.174197634