Molecule SMILES: N#CCC1OC11COC1
Rotational constants A, B, C (GHz): 5.64235, 0.80413, 0.76512
Dipole moment mu (Debye): 3.2819
Isotropic polarizability alpha (Bohr^3): 69.81
HOMO energy (Hartree): -0.2693
LUMO energy (Hartree): 0.0203
HOMO-LUMO gap (Hartree): 0.2897
Electronic spatial extent r2 (Bohr^2): 1437.0063
Zero-point vibrational energy (Hartree): 0.123073
Internal energy at 0 K (Hartree): -437.848444
Internal energy at 298.15 K (Hartree): -437.840023
Enthalpy at 298.15 K (Hartree): -437.839079
Free energy at 298.15 K (Hartree): -437.882573
Heat capacity at 298.15 K (cal/mol K): 29.815
Atomization energy at 0 K (kcal/mol): -1601.956430938
Atomization energy at 298.15 K (kcal/mol): -1610.892786607
Atomization enthalpy at 298.15 K (kcal/mol): -1619.7827066101
Atomization free energy at 298.15 K (kcal/mol): -1493.610099489