Molecule SMILES: CCCC1C(C#C)N1C
Rotational constants A, B, C (GHz): 2.19695, 1.0658, 0.8703
Dipole moment mu (Debye): 1.1645
Isotropic polarizability alpha (Bohr^3): 89.04
HOMO energy (Hartree): -0.2207
LUMO energy (Hartree): 0.0354
HOMO-LUMO gap (Hartree): 0.2561
Electronic spatial extent r2 (Bohr^2): 1477.2878
Zero-point vibrational energy (Hartree): 0.191527
Internal energy at 0 K (Hartree): -367.152928
Internal energy at 298.15 K (Hartree): -367.142323
Enthalpy at 298.15 K (Hartree): -367.141379
Free energy at 298.15 K (Hartree): -367.188934
Heat capacity at 298.15 K (cal/mol K): 38.62
Atomization energy at 0 K (kcal/mol): -2065.346727078
Atomization energy at 298.15 K (kcal/mol): -2078.2451745731
Atomization enthalpy at 298.15 K (kcal/mol): -2090.693070606
Atomization free energy at 298.15 K (kcal/mol): -1918.5773920501