Molecule SMILES: CC#CCNC1COC1
Rotational constants A, B, C (GHz): 2.82377, 0.87716, 0.69577
Dipole moment mu (Debye): 2.0298
Isotropic polarizability alpha (Bohr^3): 82.93
HOMO energy (Hartree): -0.2277
LUMO energy (Hartree): 0.0441
HOMO-LUMO gap (Hartree): 0.2719
Electronic spatial extent r2 (Bohr^2): 1629.6823
Zero-point vibrational energy (Hartree): 0.169886
Internal energy at 0 K (Hartree): -403.085171
Internal energy at 298.15 K (Hartree): -403.075022
Enthalpy at 298.15 K (Hartree): -403.074078
Free energy at 298.15 K (Hartree): -403.122586
Heat capacity at 298.15 K (cal/mol K): 34.845
Atomization energy at 0 K (kcal/mol): -1886.495366916
Atomization energy at 298.15 K (kcal/mol): -1897.9022255181
Atomization enthalpy at 298.15 K (kcal/mol): -1909.164129541
Atomization free energy at 298.15 K (kcal/mol): -1753.725130169