Molecule SMILES: CC#CC12C3CC1CN23
Rotational constants A, B, C (GHz): 4.46728, 0.92837, 0.9013
Dipole moment mu (Debye): 1.8071
Isotropic polarizability alpha (Bohr^3): 88.8
HOMO energy (Hartree): -0.2225
LUMO energy (Hartree): 0.0314
HOMO-LUMO gap (Hartree): 0.2539
Electronic spatial extent r2 (Bohr^2): 1387.3655
Zero-point vibrational energy (Hartree): 0.147965
Internal energy at 0 K (Hartree): -364.724572
Internal energy at 298.15 K (Hartree): -364.716339
Enthalpy at 298.15 K (Hartree): -364.715395
Free energy at 298.15 K (Hartree): -364.759138
Heat capacity at 298.15 K (cal/mol K): 30.496
Atomization energy at 0 K (kcal/mol): -1797.2347217021
Atomization energy at 298.15 K (kcal/mol): -1808.0674095691
Atomization enthalpy at 298.15 K (kcal/mol): -1818.143321582
Atomization free energy at 298.15 K (kcal/mol): -1676.3036972581