Molecule SMILES: CC12CCC1(N2)C#C
Rotational constants A, B, C (GHz): 3.22658, 1.8414, 1.46344
Dipole moment mu (Debye): 1.7702
Isotropic polarizability alpha (Bohr^3): 76.42
HOMO energy (Hartree): -0.2375
LUMO energy (Hartree): 0.0335
HOMO-LUMO gap (Hartree): 0.271
Electronic spatial extent r2 (Bohr^2): 919.0573
Zero-point vibrational energy (Hartree): 0.141147
Internal energy at 0 K (Hartree): -326.660939
Internal energy at 298.15 K (Hartree): -326.653059
Enthalpy at 298.15 K (Hartree): -326.652115
Free energy at 298.15 K (Hartree): -326.692712
Heat capacity at 298.15 K (cal/mol K): 30.345
Atomization energy at 0 K (kcal/mol): -1661.152492453
Atomization energy at 298.15 K (kcal/mol): -1671.317510744
Atomization enthalpy at 298.15 K (kcal/mol): -1680.801054261
Atomization free energy at 298.15 K (kcal/mol): -1547.595953777