Molecule SMILES: CCCC1(NC1C)C#C
Rotational constants A, B, C (GHz): 1.89608, 1.19259, 0.83709
Dipole moment mu (Debye): 1.0052
Isotropic polarizability alpha (Bohr^3): 90.17
HOMO energy (Hartree): -0.2352
LUMO energy (Hartree): 0.0394
HOMO-LUMO gap (Hartree): 0.2746
Electronic spatial extent r2 (Bohr^2): 1496.5531
Zero-point vibrational energy (Hartree): 0.191719
Internal energy at 0 K (Hartree): -367.166698
Internal energy at 298.15 K (Hartree): -367.156043
Enthalpy at 298.15 K (Hartree): -367.155098
Free energy at 298.15 K (Hartree): -367.202497
Heat capacity at 298.15 K (cal/mol K): 39.152
Atomization energy at 0 K (kcal/mol): -2073.987526008
Atomization energy at 298.15 K (kcal/mol): -2086.8545980531
Atomization enthalpy at 298.15 K (kcal/mol): -2099.301866577
Atomization free energy at 298.15 K (kcal/mol): -1927.088296617