Molecule SMILES: CCC#CCOC(C)=N
Rotational constants A, B, C (GHz): 5.11124, 0.5202, 0.49482
Dipole moment mu (Debye): 1.2865
Isotropic polarizability alpha (Bohr^3): 87.95
HOMO energy (Hartree): -0.2475
LUMO energy (Hartree): 0.0331
HOMO-LUMO gap (Hartree): 0.2805
Electronic spatial extent r2 (Bohr^2): 2285.7282
Zero-point vibrational energy (Hartree): 0.168236
Internal energy at 0 K (Hartree): -403.137336
Internal energy at 298.15 K (Hartree): -403.12633
Enthalpy at 298.15 K (Hartree): -403.125386
Free energy at 298.15 K (Hartree): -403.176628
Heat capacity at 298.15 K (cal/mol K): 37.274
Atomization energy at 0 K (kcal/mol): -1919.2293739011
Atomization energy at 298.15 K (kcal/mol): -1930.0984572901
Atomization enthalpy at 298.15 K (kcal/mol): -1941.360361313
Atomization free energy at 298.15 K (kcal/mol): -1787.6369715471