Molecule SMILES: N#CCC1OCC11CO1
Rotational constants A, B, C (GHz): 3.72674, 1.00165, 0.86218
Dipole moment mu (Debye): 4.9208
Isotropic polarizability alpha (Bohr^3): 69.56
HOMO energy (Hartree): -0.2744
LUMO energy (Hartree): 0.0251
HOMO-LUMO gap (Hartree): 0.2995
Electronic spatial extent r2 (Bohr^2): 1297.8425
Zero-point vibrational energy (Hartree): 0.123205
Internal energy at 0 K (Hartree): -437.849191
Internal energy at 298.15 K (Hartree): -437.840854
Enthalpy at 298.15 K (Hartree): -437.839909
Free energy at 298.15 K (Hartree): -437.883045
Heat capacity at 298.15 K (cal/mol K): 29.834
Atomization energy at 0 K (kcal/mol): -1602.4251801611
Atomization energy at 298.15 K (kcal/mol): -1611.414246586
Atomization enthalpy at 298.15 K (kcal/mol): -1620.30353908
Atomization free energy at 298.15 K (kcal/mol): -1493.906283737