Molecule SMILES: CC(N(C)C)C(=O)C#C
Rotational constants A, B, C (GHz): 2.08827, 1.32258, 1.00861
Dipole moment mu (Debye): 2.7105
Isotropic polarizability alpha (Bohr^3): 82.81
HOMO energy (Hartree): -0.2153
LUMO energy (Hartree): -0.0554
HOMO-LUMO gap (Hartree): 0.1599
Electronic spatial extent r2 (Bohr^2): 1284.262
Zero-point vibrational energy (Hartree): 0.166647
Internal energy at 0 K (Hartree): -403.109342
Internal energy at 298.15 K (Hartree): -403.09848
Enthalpy at 298.15 K (Hartree): -403.097536
Free energy at 298.15 K (Hartree): -403.146078
Heat capacity at 298.15 K (cal/mol K): 38.492
Atomization energy at 0 K (kcal/mol): -1901.6628869551
Atomization energy at 298.15 K (kcal/mol): -1912.6223316401
Atomization enthalpy at 298.15 K (kcal/mol): -1923.884235663
Atomization free energy at 298.15 K (kcal/mol): -1768.466571597