Molecule SMILES: CC(O)C1NC1(C)C#C
Rotational constants A, B, C (GHz): 2.85661, 0.97575, 0.94017
Dipole moment mu (Debye): 1.915
Isotropic polarizability alpha (Bohr^3): 83.01
HOMO energy (Hartree): -0.2378
LUMO energy (Hartree): 0.0366
HOMO-LUMO gap (Hartree): 0.2744
Electronic spatial extent r2 (Bohr^2): 1384.8347
Zero-point vibrational energy (Hartree): 0.167477
Internal energy at 0 K (Hartree): -403.091919
Internal energy at 298.15 K (Hartree): -403.08137
Enthalpy at 298.15 K (Hartree): -403.080426
Free energy at 298.15 K (Hartree): -403.127521
Heat capacity at 298.15 K (cal/mol K): 38.696
Atomization energy at 0 K (kcal/mol): -1890.729797648
Atomization energy at 298.15 K (kcal/mol): -1901.88565265
Atomization enthalpy at 298.15 K (kcal/mol): -1913.147556673
Atomization free energy at 298.15 K (kcal/mol): -1756.821887084