Molecule SMILES: N#CCC1OCCC=C1
Rotational constants A, B, C (GHz): 4.03839, 1.01074, 0.85045
Dipole moment mu (Debye): 5.1558
Isotropic polarizability alpha (Bohr^3): 78.71
HOMO energy (Hartree): -0.2629
LUMO energy (Hartree): 0.0015
HOMO-LUMO gap (Hartree): 0.2643
Electronic spatial extent r2 (Bohr^2): 1332.1051
Zero-point vibrational energy (Hartree): 0.148814
Internal energy at 0 K (Hartree): -401.970906
Internal energy at 298.15 K (Hartree): -401.962653
Enthalpy at 298.15 K (Hartree): -401.961709
Free energy at 298.15 K (Hartree): -402.00432
Heat capacity at 298.15 K (cal/mol K): 30.76
Atomization energy at 0 K (kcal/mol): -1815.135670945
Atomization energy at 298.15 K (kcal/mol): -1825.955181123
Atomization enthalpy at 298.15 K (kcal/mol): -1836.031093136
Atomization free energy at 298.15 K (kcal/mol): -1693.225732461