Molecule SMILES: CC#CCCOC(C)=N
Rotational constants A, B, C (GHz): 6.06841, 0.51544, 0.48075
Dipole moment mu (Debye): 1.0124
Isotropic polarizability alpha (Bohr^3): 86.58
HOMO energy (Hartree): -0.2447
LUMO energy (Hartree): 0.0334
HOMO-LUMO gap (Hartree): 0.2781
Electronic spatial extent r2 (Bohr^2): 2286.2111
Zero-point vibrational energy (Hartree): 0.167984
Internal energy at 0 K (Hartree): -403.142539
Internal energy at 298.15 K (Hartree): -403.1313
Enthalpy at 298.15 K (Hartree): -403.130356
Free energy at 298.15 K (Hartree): -403.182023
Heat capacity at 298.15 K (cal/mol K): 37.456
Atomization energy at 0 K (kcal/mol): -1922.4943032281
Atomization energy at 298.15 K (kcal/mol): -1933.2171770201
Atomization enthalpy at 298.15 K (kcal/mol): -1944.479081043
Atomization free energy at 298.15 K (kcal/mol): -1791.0223826021