Molecule SMILES: CCC#CCC1NC1C
Rotational constants A, B, C (GHz): 5.70313, 0.52838, 0.50648
Dipole moment mu (Debye): 1.3703
Isotropic polarizability alpha (Bohr^3): 93.46
HOMO energy (Hartree): -0.2341
LUMO energy (Hartree): 0.0604
HOMO-LUMO gap (Hartree): 0.2944
Electronic spatial extent r2 (Bohr^2): 2270.7963
Zero-point vibrational energy (Hartree): 0.192831
Internal energy at 0 K (Hartree): -367.169835
Internal energy at 298.15 K (Hartree): -367.159074
Enthalpy at 298.15 K (Hartree): -367.15813
Free energy at 298.15 K (Hartree): -367.207519
Heat capacity at 298.15 K (cal/mol K): 37.975
Atomization energy at 0 K (kcal/mol): -2075.956021741
Atomization energy at 298.15 K (kcal/mol): -2088.7565778321
Atomization enthalpy at 298.15 K (kcal/mol): -2101.204473865
Atomization free energy at 298.15 K (kcal/mol): -1930.2396468151