Molecule SMILES: C#CCNC1COC1
Rotational constants A, B, C (GHz): 4.18121, 1.28595, 1.03365
Dipole moment mu (Debye): 1.7228
Isotropic polarizability alpha (Bohr^3): 69.21
HOMO energy (Hartree): -0.2341
LUMO energy (Hartree): 0.0362
HOMO-LUMO gap (Hartree): 0.2703
Electronic spatial extent r2 (Bohr^2): 1109.4354
Zero-point vibrational energy (Hartree): 0.141475
Internal energy at 0 K (Hartree): -363.785061
Internal energy at 298.15 K (Hartree): -363.776731
Enthalpy at 298.15 K (Hartree): -363.775786
Free energy at 298.15 K (Hartree): -363.818627
Heat capacity at 298.15 K (cal/mol K): 29.842
Atomization energy at 0 K (kcal/mol): -1602.364311788
Atomization energy at 298.15 K (kcal/mol): -1612.24632352
Atomization enthalpy at 298.15 K (kcal/mol): -1621.729239528
Atomization free energy at 298.15 K (kcal/mol): -1489.676873077