Molecule SMILES: CC(=N)OCC#CCO
Rotational constants A, B, C (GHz): 5.43099, 0.50531, 0.48075
Dipole moment mu (Debye): 3.3442
Isotropic polarizability alpha (Bohr^3): 80.67
HOMO energy (Hartree): -0.2601
LUMO energy (Hartree): 0.0201
HOMO-LUMO gap (Hartree): 0.2801
Electronic spatial extent r2 (Bohr^2): 2248.1257
Zero-point vibrational energy (Hartree): 0.14448
Internal energy at 0 K (Hartree): -439.047365
Internal energy at 298.15 K (Hartree): -439.036638
Enthalpy at 298.15 K (Hartree): -439.035694
Free energy at 298.15 K (Hartree): -439.08524
Heat capacity at 298.15 K (cal/mol K): 36.013
Atomization energy at 0 K (kcal/mol): -1726.4385288131
Atomization energy at 298.15 K (kcal/mol): -1735.704954216
Atomization enthalpy at 298.15 K (kcal/mol): -1745.780866229
Atomization free energy at 298.15 K (kcal/mol): -1607.071884306