Molecule SMILES: OCC#CC1CC(=N)O1
Rotational constants A, B, C (GHz): 4.60653, 0.64184, 0.62386
Dipole moment mu (Debye): 3.9445
Isotropic polarizability alpha (Bohr^3): 77.78
HOMO energy (Hartree): -0.2616
LUMO energy (Hartree): 0.0087
HOMO-LUMO gap (Hartree): 0.2703
Electronic spatial extent r2 (Bohr^2): 1782.6976
Zero-point vibrational energy (Hartree): 0.122784
Internal energy at 0 K (Hartree): -437.839664
Internal energy at 298.15 K (Hartree): -437.830431
Enthalpy at 298.15 K (Hartree): -437.829486
Free energy at 298.15 K (Hartree): -437.875627
Heat capacity at 298.15 K (cal/mol K): 31.992
Atomization energy at 0 K (kcal/mol): -1596.4469019181
Atomization energy at 298.15 K (kcal/mol): -1604.873720279
Atomization enthalpy at 298.15 K (kcal/mol): -1613.763012773
Atomization free energy at 298.15 K (kcal/mol): -1489.2514219751