Molecule SMILES: CC1C2CN2C1(C)C#C
Rotational constants A, B, C (GHz): 2.37512, 1.45172, 1.30345
Dipole moment mu (Debye): 1.9317
Isotropic polarizability alpha (Bohr^3): 84.73
HOMO energy (Hartree): -0.2338
LUMO energy (Hartree): 0.0427
HOMO-LUMO gap (Hartree): 0.2765
Electronic spatial extent r2 (Bohr^2): 1117.2325
Zero-point vibrational energy (Hartree): 0.16885
Internal energy at 0 K (Hartree): -365.933282
Internal energy at 298.15 K (Hartree): -365.924051
Enthalpy at 298.15 K (Hartree): -365.923107
Free energy at 298.15 K (Hartree): -365.966491
Heat capacity at 298.15 K (cal/mol K): 35.834
Atomization energy at 0 K (kcal/mol): -1927.859505178
Atomization energy at 298.15 K (kcal/mol): -1939.8430445511
Atomization enthalpy at 298.15 K (kcal/mol): -1951.104948574
Atomization free energy at 298.15 K (kcal/mol): -1792.7059892491