Molecule SMILES: CC12C=CCN1C2C#C
Rotational constants A, B, C (GHz): 2.47125, 1.64934, 1.34095
Dipole moment mu (Debye): 1.2603
Isotropic polarizability alpha (Bohr^3): 83.53
HOMO energy (Hartree): -0.2169
LUMO energy (Hartree): 0.0076
HOMO-LUMO gap (Hartree): 0.2245
Electronic spatial extent r2 (Bohr^2): 1039.0998
Zero-point vibrational energy (Hartree): 0.146576
Internal energy at 0 K (Hartree): -364.762369
Internal energy at 298.15 K (Hartree): -364.754043
Enthalpy at 298.15 K (Hartree): -364.753099
Free energy at 298.15 K (Hartree): -364.794754
Heat capacity at 298.15 K (cal/mol K): 32.604
Atomization energy at 0 K (kcal/mol): -1820.952679375
Atomization energy at 298.15 K (kcal/mol): -1831.7270089051
Atomization enthalpy at 298.15 K (kcal/mol): -1841.802920918
Atomization free energy at 298.15 K (kcal/mol): -1698.6530578021