Molecule SMILES: C#CC1C2CC1C1CC21
Rotational constants A, B, C (GHz): 4.02934, 1.28418, 1.21425
Dipole moment mu (Debye): 0.8866
Isotropic polarizability alpha (Bohr^3): 85
HOMO energy (Hartree): -0.2484
LUMO energy (Hartree): 0.0531
HOMO-LUMO gap (Hartree): 0.3015
Electronic spatial extent r2 (Bohr^2): 1084.1103
Zero-point vibrational energy (Hartree): 0.161061
Internal energy at 0 K (Hartree): -348.677756
Internal energy at 298.15 K (Hartree): -348.670616
Enthalpy at 298.15 K (Hartree): -348.669672
Free energy at 298.15 K (Hartree): -348.708894
Heat capacity at 298.15 K (cal/mol K): 30.259
Atomization energy at 0 K (kcal/mol): -1916.461431702
Atomization energy at 298.15 K (kcal/mol): -1928.8691671591
Atomization enthalpy at 298.15 K (kcal/mol): -1939.538075177
Atomization free energy at 298.15 K (kcal/mol): -1787.001932439