Molecule SMILES: OCC#CC(O)C1CN1
Rotational constants A, B, C (GHz): 3.02947, 0.71724, 0.61452
Dipole moment mu (Debye): 0.916
Isotropic polarizability alpha (Bohr^3): 77.94
HOMO energy (Hartree): -0.25
LUMO energy (Hartree): 0.0204
HOMO-LUMO gap (Hartree): 0.2704
Electronic spatial extent r2 (Bohr^2): 1788.8527
Zero-point vibrational energy (Hartree): 0.145827
Internal energy at 0 K (Hartree): -439.005532
Internal energy at 298.15 K (Hartree): -438.995282
Enthalpy at 298.15 K (Hartree): -438.994338
Free energy at 298.15 K (Hartree): -439.043016
Heat capacity at 298.15 K (cal/mol K): 35.358
Atomization energy at 0 K (kcal/mol): -1700.1879448161
Atomization energy at 298.15 K (kcal/mol): -1709.753692012
Atomization enthalpy at 298.15 K (kcal/mol): -1719.8296040251
Atomization free energy at 298.15 K (kcal/mol): -1580.57594429