Molecule SMILES: CCC1NC1(CC)C#C
Rotational constants A, B, C (GHz): 2.47371, 1.03624, 0.83311
Dipole moment mu (Debye): 0.9801
Isotropic polarizability alpha (Bohr^3): 90.54
HOMO energy (Hartree): -0.2352
LUMO energy (Hartree): 0.0391
HOMO-LUMO gap (Hartree): 0.2744
Electronic spatial extent r2 (Bohr^2): 1504.3363
Zero-point vibrational energy (Hartree): 0.191821
Internal energy at 0 K (Hartree): -367.166645
Internal energy at 298.15 K (Hartree): -367.155999
Enthalpy at 298.15 K (Hartree): -367.155055
Free energy at 298.15 K (Hartree): -367.202464
Heat capacity at 298.15 K (cal/mol K): 39.122
Atomization energy at 0 K (kcal/mol): -2073.954268031
Atomization energy at 298.15 K (kcal/mol): -2086.8269876571
Atomization enthalpy at 298.15 K (kcal/mol): -2099.27488369
Atomization free energy at 298.15 K (kcal/mol): -1927.06758882