Molecule SMILES: CC#CC12C3CN1CC23
Rotational constants A, B, C (GHz): 4.42347, 0.93652, 0.91334
Dipole moment mu (Debye): 1.6753
Isotropic polarizability alpha (Bohr^3): 89.14
HOMO energy (Hartree): -0.2207
LUMO energy (Hartree): 0.0279
HOMO-LUMO gap (Hartree): 0.2486
Electronic spatial extent r2 (Bohr^2): 1375.6318
Zero-point vibrational energy (Hartree): 0.147943
Internal energy at 0 K (Hartree): -364.714283
Internal energy at 298.15 K (Hartree): -364.706048
Enthalpy at 298.15 K (Hartree): -364.705104
Free energy at 298.15 K (Hartree): -364.748775
Heat capacity at 298.15 K (cal/mol K): 30.543
Atomization energy at 0 K (kcal/mol): -1790.7782816011
Atomization energy at 298.15 K (kcal/mol): -1801.6097144501
Atomization enthalpy at 298.15 K (kcal/mol): -1811.685626463
Atomization free energy at 298.15 K (kcal/mol): -1669.8008214911