Molecule SMILES: OCC#CC1CC(=O)N1
Rotational constants A, B, C (GHz): 6.00423, 0.58257, 0.57815
Dipole moment mu (Debye): 2.5223
Isotropic polarizability alpha (Bohr^3): 76.22
HOMO energy (Hartree): -0.252
LUMO energy (Hartree): 0.0137
HOMO-LUMO gap (Hartree): 0.2657
Electronic spatial extent r2 (Bohr^2): 1873.5812
Zero-point vibrational energy (Hartree): 0.123092
Internal energy at 0 K (Hartree): -437.86557
Internal energy at 298.15 K (Hartree): -437.856187
Enthalpy at 298.15 K (Hartree): -437.855243
Free energy at 298.15 K (Hartree): -437.901925
Heat capacity at 298.15 K (cal/mol K): 32.439
Atomization energy at 0 K (kcal/mol): -1612.7031500721
Atomization energy at 298.15 K (kcal/mol): -1621.035842083
Atomization enthalpy at 298.15 K (kcal/mol): -1629.925762086
Atomization free energy at 298.15 K (kcal/mol): -1505.7536536571