Molecule SMILES: CC#CC1C2C3C1CN23
Rotational constants A, B, C (GHz): 5.59417, 0.88542, 0.85551
Dipole moment mu (Debye): 1.8866
Isotropic polarizability alpha (Bohr^3): 84.75
HOMO energy (Hartree): -0.2287
LUMO energy (Hartree): 0.0524
HOMO-LUMO gap (Hartree): 0.2812
Electronic spatial extent r2 (Bohr^2): 1407.9053
Zero-point vibrational energy (Hartree): 0.147823
Internal energy at 0 K (Hartree): -364.715897
Internal energy at 298.15 K (Hartree): -364.70767
Enthalpy at 298.15 K (Hartree): -364.706725
Free energy at 298.15 K (Hartree): -364.750689
Heat capacity at 298.15 K (cal/mol K): 30.294
Atomization energy at 0 K (kcal/mol): -1791.791081127
Atomization energy at 298.15 K (kcal/mol): -1802.6275340481
Atomization enthalpy at 298.15 K (kcal/mol): -1812.702818552
Atomization free energy at 298.15 K (kcal/mol): -1671.0018737171