Molecule SMILES: C#CC12CN3C1C=CC23
Rotational constants A, B, C (GHz): 2.96094, 1.71406, 1.37321
Dipole moment mu (Debye): 1.4094
Isotropic polarizability alpha (Bohr^3): 79.46
HOMO energy (Hartree): -0.2261
LUMO energy (Hartree): -0.0181
HOMO-LUMO gap (Hartree): 0.208
Electronic spatial extent r2 (Bohr^2): 956.0232
Zero-point vibrational energy (Hartree): 0.125012
Internal energy at 0 K (Hartree): -363.493372
Internal energy at 298.15 K (Hartree): -363.486533
Enthalpy at 298.15 K (Hartree): -363.485589
Free energy at 298.15 K (Hartree): -363.524378
Heat capacity at 298.15 K (cal/mol K): 28.154
Atomization energy at 0 K (kcal/mol): -1652.497260816
Atomization energy at 298.15 K (kcal/mol): -1662.4275907411
Atomization enthalpy at 298.15 K (kcal/mol): -1671.317510744
Atomization free energy at 298.15 K (kcal/mol): -1542.7032661041