Molecule SMILES: CC12CCN1C2C#C
Rotational constants A, B, C (GHz): 3.5305, 1.78562, 1.52299
Dipole moment mu (Debye): 1.59
Isotropic polarizability alpha (Bohr^3): 74.86
HOMO energy (Hartree): -0.227
LUMO energy (Hartree): 0.032
HOMO-LUMO gap (Hartree): 0.259
Electronic spatial extent r2 (Bohr^2): 900.1906
Zero-point vibrational energy (Hartree): 0.141167
Internal energy at 0 K (Hartree): -326.652219
Internal energy at 298.15 K (Hartree): -326.644429
Enthalpy at 298.15 K (Hartree): -326.643484
Free energy at 298.15 K (Hartree): -326.683826
Heat capacity at 298.15 K (cal/mol K): 29.97
Atomization energy at 0 K (kcal/mol): -1655.680613973
Atomization energy at 298.15 K (kcal/mol): -1665.9021080741
Atomization enthalpy at 298.15 K (kcal/mol): -1675.385024082
Atomization free energy at 298.15 K (kcal/mol): -1542.0199088031