Molecule SMILES: N#CCCC1OC2CC12
Rotational constants A, B, C (GHz): 5.13701, 0.75996, 0.73596
Dipole moment mu (Debye): 4.8945
Isotropic polarizability alpha (Bohr^3): 76.3
HOMO energy (Hartree): -0.2506
LUMO energy (Hartree): 0.0377
HOMO-LUMO gap (Hartree): 0.2883
Electronic spatial extent r2 (Bohr^2): 1531.7529
Zero-point vibrational energy (Hartree): 0.147664
Internal energy at 0 K (Hartree): -401.920465
Internal energy at 298.15 K (Hartree): -401.912094
Enthalpy at 298.15 K (Hartree): -401.91115
Free energy at 298.15 K (Hartree): -401.954359
Heat capacity at 298.15 K (cal/mol K): 30.925
Atomization energy at 0 K (kcal/mol): -1783.483489476
Atomization energy at 298.15 K (kcal/mol): -1794.2289535921
Atomization enthalpy at 298.15 K (kcal/mol): -1804.304865605
Atomization free energy at 298.15 K (kcal/mol): -1661.874755312