Molecule SMILES: CC1CC2(CC12)C#C
Rotational constants A, B, C (GHz): 5.54362, 1.3307, 1.21523
Dipole moment mu (Debye): 0.9197
Isotropic polarizability alpha (Bohr^3): 80.16
HOMO energy (Hartree): -0.2289
LUMO energy (Hartree): 0.0419
HOMO-LUMO gap (Hartree): 0.2708
Electronic spatial extent r2 (Bohr^2): 1038.7278
Zero-point vibrational energy (Hartree): 0.152894
Internal energy at 0 K (Hartree): -310.6141
Internal energy at 298.15 K (Hartree): -310.606166
Enthalpy at 298.15 K (Hartree): -310.605222
Free energy at 298.15 K (Hartree): -310.645884
Heat capacity at 298.15 K (cal/mol K): 30.902
Atomization energy at 0 K (kcal/mol): -1780.364769746
Atomization energy at 298.15 K (kcal/mol): -1791.385082804
Atomization enthalpy at 298.15 K (kcal/mol): -1801.461622326
Atomization free energy at 298.15 K (kcal/mol): -1660.4377597021