Molecule SMILES: N#CCC1OC2COC12
Rotational constants A, B, C (GHz): 4.11278, 1.06074, 0.99577
Dipole moment mu (Debye): 4.9251
Isotropic polarizability alpha (Bohr^3): 68.76
HOMO energy (Hartree): -0.2682
LUMO energy (Hartree): 0.0311
HOMO-LUMO gap (Hartree): 0.2993
Electronic spatial extent r2 (Bohr^2): 1189.1461
Zero-point vibrational energy (Hartree): 0.12458
Internal energy at 0 K (Hartree): -437.85028
Internal energy at 298.15 K (Hartree): -437.842575
Enthalpy at 298.15 K (Hartree): -437.84163
Free energy at 298.15 K (Hartree): -437.883354
Heat capacity at 298.15 K (cal/mol K): 28.201
Atomization energy at 0 K (kcal/mol): -1603.108537462
Atomization energy at 298.15 K (kcal/mol): -1612.494189575
Atomization enthalpy at 298.15 K (kcal/mol): -1621.383482069
Atomization free energy at 298.15 K (kcal/mol): -1494.100184018