Molecule SMILES: CC1=CCN2CC12C#C
Rotational constants A, B, C (GHz): 2.38148, 1.70276, 1.18467
Dipole moment mu (Debye): 1.7547
Isotropic polarizability alpha (Bohr^3): 84.66
HOMO energy (Hartree): -0.2214
LUMO energy (Hartree): 0.0114
HOMO-LUMO gap (Hartree): 0.2328
Electronic spatial extent r2 (Bohr^2): 1087.7512
Zero-point vibrational energy (Hartree): 0.146654
Internal energy at 0 K (Hartree): -364.764031
Internal energy at 298.15 K (Hartree): -364.755631
Enthalpy at 298.15 K (Hartree): -364.754687
Free energy at 298.15 K (Hartree): -364.796593
Heat capacity at 298.15 K (cal/mol K): 32.71
Atomization energy at 0 K (kcal/mol): -1821.995599333
Atomization energy at 298.15 K (kcal/mol): -1832.723493197
Atomization enthalpy at 298.15 K (kcal/mol): -1842.79940521
Atomization free energy at 298.15 K (kcal/mol): -1699.807046853