Molecule SMILES: O=C1CC23CC12C=CC3
Rotational constants A, B, C (GHz): 3.01342, 1.66442, 1.44782
Dipole moment mu (Debye): 3.3706
Isotropic polarizability alpha (Bohr^3): 77.37
HOMO energy (Hartree): -0.2268
LUMO energy (Hartree): -0.0076
HOMO-LUMO gap (Hartree): 0.2192
Electronic spatial extent r2 (Bohr^2): 950.0227
Zero-point vibrational energy (Hartree): 0.137305
Internal energy at 0 K (Hartree): -384.679023
Internal energy at 298.15 K (Hartree): -384.672107
Enthalpy at 298.15 K (Hartree): -384.671162
Free energy at 298.15 K (Hartree): -384.710176
Heat capacity at 298.15 K (cal/mol K): 28.2
Atomization energy at 0 K (kcal/mol): -1780.923252756
Atomization energy at 298.15 K (kcal/mol): -1791.693817232
Atomization enthalpy at 298.15 K (kcal/mol): -1801.176105731
Atomization free energy at 298.15 K (kcal/mol): -1664.588104228