Molecule SMILES: CCCC1NC1C#CC
Rotational constants A, B, C (GHz): 2.36731, 0.77055, 0.618
Dipole moment mu (Debye): 1.1792
Isotropic polarizability alpha (Bohr^3): 93.24
HOMO energy (Hartree): -0.2311
LUMO energy (Hartree): 0.0454
HOMO-LUMO gap (Hartree): 0.2765
Electronic spatial extent r2 (Bohr^2): 1899.2711
Zero-point vibrational energy (Hartree): 0.192412
Internal energy at 0 K (Hartree): -367.171714
Internal energy at 298.15 K (Hartree): -367.16078
Enthalpy at 298.15 K (Hartree): -367.159836
Free energy at 298.15 K (Hartree): -367.20987
Heat capacity at 298.15 K (cal/mol K): 38.07
Atomization energy at 0 K (kcal/mol): -2077.135111152
Atomization energy at 298.15 K (kcal/mol): -2089.827108186
Atomization enthalpy at 298.15 K (kcal/mol): -2102.275004219
Atomization free energy at 298.15 K (kcal/mol): -1931.7149204741