Molecule SMILES: CC1C2C3C1CC23C#C
Rotational constants A, B, C (GHz): 4.37771, 1.15626, 1.04222
Dipole moment mu (Debye): 0.9962
Isotropic polarizability alpha (Bohr^3): 88.02
HOMO energy (Hartree): -0.2301
LUMO energy (Hartree): 0.0424
HOMO-LUMO gap (Hartree): 0.2725
Electronic spatial extent r2 (Bohr^2): 1198.6841
Zero-point vibrational energy (Hartree): 0.158838
Internal energy at 0 K (Hartree): -348.677283
Internal energy at 298.15 K (Hartree): -348.669267
Enthalpy at 298.15 K (Hartree): -348.668323
Free energy at 298.15 K (Hartree): -348.709344
Heat capacity at 298.15 K (cal/mol K): 32.327
Atomization energy at 0 K (kcal/mol): -1916.164619945
Atomization energy at 298.15 K (kcal/mol): -1928.0226575181
Atomization enthalpy at 298.15 K (kcal/mol): -1938.691565536
Atomization free energy at 298.15 K (kcal/mol): -1787.284311489