Molecule SMILES: OCC#CC1(CO)CN1
Rotational constants A, B, C (GHz): 2.6792, 0.83431, 0.69049
Dipole moment mu (Debye): 2.5436
Isotropic polarizability alpha (Bohr^3): 78.59
HOMO energy (Hartree): -0.2416
LUMO energy (Hartree): 0.0217
HOMO-LUMO gap (Hartree): 0.2632
Electronic spatial extent r2 (Bohr^2): 1633.8085
Zero-point vibrational energy (Hartree): 0.14632
Internal energy at 0 K (Hartree): -439.011671
Internal energy at 298.15 K (Hartree): -439.001584
Enthalpy at 298.15 K (Hartree): -439.00064
Free energy at 298.15 K (Hartree): -439.048726
Heat capacity at 298.15 K (cal/mol K): 35.214
Atomization energy at 0 K (kcal/mol): -1704.0402225671
Atomization energy at 298.15 K (kcal/mol): -1713.70825373
Atomization enthalpy at 298.15 K (kcal/mol): -1723.784165743
Atomization free energy at 298.15 K (kcal/mol): -1584.1590206801