Molecule SMILES: CCC1NC1C#CC#C
Rotational constants A, B, C (GHz): 3.41135, 0.7152, 0.62329
Dipole moment mu (Debye): 1.9745
Isotropic polarizability alpha (Bohr^3): 97.37
HOMO energy (Hartree): -0.2348
LUMO energy (Hartree): -0.0175
HOMO-LUMO gap (Hartree): 0.2173
Electronic spatial extent r2 (Bohr^2): 1787.8927
Zero-point vibrational energy (Hartree): 0.145779
Internal energy at 0 K (Hartree): -364.736212
Internal energy at 298.15 K (Hartree): -364.726553
Enthalpy at 298.15 K (Hartree): -364.725609
Free energy at 298.15 K (Hartree): -364.771404
Heat capacity at 298.15 K (cal/mol K): 35.192
Atomization energy at 0 K (kcal/mol): -1804.538926462
Atomization energy at 298.15 K (kcal/mol): -1814.4767864951
Atomization enthalpy at 298.15 K (kcal/mol): -1824.552698508
Atomization free energy at 298.15 K (kcal/mol): -1684.000722652