Molecule SMILES: CC#CC1=CCC2CC12
Rotational constants A, B, C (GHz): 4.49097, 0.85457, 0.75834
Dipole moment mu (Debye): 0.2708
Isotropic polarizability alpha (Bohr^3): 95.86
HOMO energy (Hartree): -0.2085
LUMO energy (Hartree): -0.0083
HOMO-LUMO gap (Hartree): 0.2001
Electronic spatial extent r2 (Bohr^2): 1550.6821
Zero-point vibrational energy (Hartree): 0.159479
Internal energy at 0 K (Hartree): -348.739567
Internal energy at 298.15 K (Hartree): -348.730789
Enthalpy at 298.15 K (Hartree): -348.729844
Free energy at 298.15 K (Hartree): -348.774706
Heat capacity at 298.15 K (cal/mol K): 32.421
Atomization energy at 0 K (kcal/mol): -1955.2483905011
Atomization energy at 298.15 K (kcal/mol): -1966.6282662161
Atomization enthalpy at 298.15 K (kcal/mol): -1977.296546725
Atomization free energy at 298.15 K (kcal/mol): -1828.299554747