Molecule SMILES: C#CC1C2C3C=CC2C13
Rotational constants A, B, C (GHz): 5.21777, 1.2302, 1.12721
Dipole moment mu (Debye): 0.6722
Isotropic polarizability alpha (Bohr^3): 83.2
HOMO energy (Hartree): -0.2234
LUMO energy (Hartree): 0.0013
HOMO-LUMO gap (Hartree): 0.2246
Electronic spatial extent r2 (Bohr^2): 1080.5518
Zero-point vibrational energy (Hartree): 0.136625
Internal energy at 0 K (Hartree): -347.461036
Internal energy at 298.15 K (Hartree): -347.454147
Enthalpy at 298.15 K (Hartree): -347.453202
Free energy at 298.15 K (Hartree): -347.49206
Heat capacity at 298.15 K (cal/mol K): 28.643
Atomization energy at 0 K (kcal/mol): -1780.810301136
Atomization energy at 298.15 K (kcal/mol): -1791.5984358641
Atomization enthalpy at 298.15 K (kcal/mol): -1801.080724363
Atomization free energy at 298.15 K (kcal/mol): -1664.650227619