Molecule SMILES: CC#CCOC(=NC)C
Rotational constants A, B, C (GHz): 5.14159, 0.58502, 0.53218
Dipole moment mu (Debye): 0.8138
Isotropic polarizability alpha (Bohr^3): 89.55
HOMO energy (Hartree): -0.2414
LUMO energy (Hartree): 0.0337
HOMO-LUMO gap (Hartree): 0.2751
Electronic spatial extent r2 (Bohr^2): 2113.4907
Zero-point vibrational energy (Hartree): 0.166679
Internal energy at 0 K (Hartree): -403.130449
Internal energy at 298.15 K (Hartree): -403.118797
Enthalpy at 298.15 K (Hartree): -403.117853
Free energy at 298.15 K (Hartree): -403.170453
Heat capacity at 298.15 K (cal/mol K): 38.227
Atomization energy at 0 K (kcal/mol): -1914.907719418
Atomization energy at 298.15 K (kcal/mol): -1925.371431993
Atomization enthalpy at 298.15 K (kcal/mol): -1936.633336016
Atomization free energy at 298.15 K (kcal/mol): -1783.762103472