Molecule SMILES: OCC1NC(=O)C1C#C
Rotational constants A, B, C (GHz): 2.08356, 1.42294, 0.9372
Dipole moment mu (Debye): 3.9641
Isotropic polarizability alpha (Bohr^3): 72.13
HOMO energy (Hartree): -0.2462
LUMO energy (Hartree): 0.0228
HOMO-LUMO gap (Hartree): 0.269
Electronic spatial extent r2 (Bohr^2): 1221.2348
Zero-point vibrational energy (Hartree): 0.122451
Internal energy at 0 K (Hartree): -437.862596
Internal energy at 298.15 K (Hartree): -437.853381
Enthalpy at 298.15 K (Hartree): -437.852437
Free energy at 298.15 K (Hartree): -437.897126
Heat capacity at 298.15 K (cal/mol K): 33.137
Atomization energy at 0 K (kcal/mol): -1610.836938306
Atomization energy at 298.15 K (kcal/mol): -1619.275051829
Atomization enthalpy at 298.15 K (kcal/mol): -1628.164971832
Atomization free energy at 298.15 K (kcal/mol): -1502.742237966