Molecule SMILES: CC(C)(C#C)NC(=O)N
Rotational constants A, B, C (GHz): 2.8147, 1.0855, 0.94497
Dipole moment mu (Debye): 3.0984
Isotropic polarizability alpha (Bohr^3): 78.3
HOMO energy (Hartree): -0.2485
LUMO energy (Hartree): 0.0403
HOMO-LUMO gap (Hartree): 0.2889
Electronic spatial extent r2 (Bohr^2): 1310.6592
Zero-point vibrational energy (Hartree): 0.156648
Internal energy at 0 K (Hartree): -419.218023
Internal energy at 298.15 K (Hartree): -419.207585
Enthalpy at 298.15 K (Hartree): -419.206641
Free energy at 298.15 K (Hartree): -419.252824
Heat capacity at 298.15 K (cal/mol K): 39.084
Atomization energy at 0 K (kcal/mol): -1821.25702124
Atomization energy at 298.15 K (kcal/mol): -1831.593349488
Atomization enthalpy at 298.15 K (kcal/mol): -1842.262257506
Atomization free energy at 298.15 K (kcal/mol): -1693.223849934