Molecule SMILES: CCC1(C#C)C2CN1C2
Rotational constants A, B, C (GHz): 2.23935, 1.75631, 1.18756
Dipole moment mu (Debye): 1.5914
Isotropic polarizability alpha (Bohr^3): 85.74
HOMO energy (Hartree): -0.2286
LUMO energy (Hartree): 0.0287
HOMO-LUMO gap (Hartree): 0.2573
Electronic spatial extent r2 (Bohr^2): 1112.6325
Zero-point vibrational energy (Hartree): 0.170451
Internal energy at 0 K (Hartree): -365.893589
Internal energy at 298.15 K (Hartree): -365.884986
Enthalpy at 298.15 K (Hartree): -365.884042
Free energy at 298.15 K (Hartree): -365.926568
Heat capacity at 298.15 K (cal/mol K): 33.851
Atomization energy at 0 K (kcal/mol): -1902.9517904411
Atomization energy at 298.15 K (kcal/mol): -1915.3294054661
Atomization enthalpy at 298.15 K (kcal/mol): -1926.591309489
Atomization free energy at 298.15 K (kcal/mol): -1767.653947442