Molecule SMILES: CCCC#CC1NC1C
Rotational constants A, B, C (GHz): 5.00818, 0.53482, 0.50399
Dipole moment mu (Debye): 1.288
Isotropic polarizability alpha (Bohr^3): 94.93
HOMO energy (Hartree): -0.2306
LUMO energy (Hartree): 0.0465
HOMO-LUMO gap (Hartree): 0.2771
Electronic spatial extent r2 (Bohr^2): 2277.2693
Zero-point vibrational energy (Hartree): 0.192738
Internal energy at 0 K (Hartree): -367.171228
Internal energy at 298.15 K (Hartree): -367.160485
Enthalpy at 298.15 K (Hartree): -367.159541
Free energy at 298.15 K (Hartree): -367.209293
Heat capacity at 298.15 K (cal/mol K): 37.945
Atomization energy at 0 K (kcal/mol): -2076.830141778
Atomization energy at 298.15 K (kcal/mol): -2089.6419930311
Atomization enthalpy at 298.15 K (kcal/mol): -2102.089889064
Atomization free energy at 298.15 K (kcal/mol): -1931.3528477811