Molecule SMILES: C#CC1NC1CN1CC1
Rotational constants A, B, C (GHz): 3.42688, 0.91743, 0.82045
Dipole moment mu (Debye): 0.633
Isotropic polarizability alpha (Bohr^3): 82.82
HOMO energy (Hartree): -0.2306
LUMO energy (Hartree): 0.0346
HOMO-LUMO gap (Hartree): 0.2652
Electronic spatial extent r2 (Bohr^2): 1440.7498
Zero-point vibrational energy (Hartree): 0.158461
Internal energy at 0 K (Hartree): -381.969404
Internal energy at 298.15 K (Hartree): -381.960376
Enthalpy at 298.15 K (Hartree): -381.959431
Free energy at 298.15 K (Hartree): -382.003986
Heat capacity at 298.15 K (cal/mol K): 33.601
Atomization energy at 0 K (kcal/mol): -1801.922213932
Atomization energy at 298.15 K (kcal/mol): -1813.1439573791
Atomization enthalpy at 298.15 K (kcal/mol): -1823.812237888
Atomization free energy at 298.15 K (kcal/mol): -1674.007641827