Molecule SMILES: CC12CN1C(C2)C#C
Rotational constants A, B, C (GHz): 4.36671, 1.45146, 1.33659
Dipole moment mu (Debye): 1.8866
Isotropic polarizability alpha (Bohr^3): 74.95
HOMO energy (Hartree): -0.2357
LUMO energy (Hartree): 0.0354
HOMO-LUMO gap (Hartree): 0.2711
Electronic spatial extent r2 (Bohr^2): 980.5232
Zero-point vibrational energy (Hartree): 0.140963
Internal energy at 0 K (Hartree): -326.649777
Internal energy at 298.15 K (Hartree): -326.64199
Enthalpy at 298.15 K (Hartree): -326.641046
Free energy at 298.15 K (Hartree): -326.681558
Heat capacity at 298.15 K (cal/mol K): 29.987
Atomization energy at 0 K (kcal/mol): -1654.148236995
Atomization energy at 298.15 K (kcal/mol): -1664.3716136231
Atomization enthalpy at 298.15 K (kcal/mol): -1673.85515714
Atomization free energy at 298.15 K (kcal/mol): -1540.596718391