Molecule SMILES: CC(=O)C1(C)NC1C#C
Rotational constants A, B, C (GHz): 2.15089, 1.44947, 1.11591
Dipole moment mu (Debye): 2.4509
Isotropic polarizability alpha (Bohr^3): 79.57
HOMO energy (Hartree): -0.2386
LUMO energy (Hartree): -0.0194
HOMO-LUMO gap (Hartree): 0.2191
Electronic spatial extent r2 (Bohr^2): 1169.8793
Zero-point vibrational energy (Hartree): 0.144003
Internal energy at 0 K (Hartree): -401.911536
Internal energy at 298.15 K (Hartree): -401.901706
Enthalpy at 298.15 K (Hartree): -401.900762
Free energy at 298.15 K (Hartree): -401.94623
Heat capacity at 298.15 K (cal/mol K): 35.992
Atomization energy at 0 K (kcal/mol): -1777.8804616151
Atomization energy at 298.15 K (kcal/mol): -1787.7103901
Atomization enthalpy at 298.15 K (kcal/mol): -1797.786302113
Atomization free energy at 298.15 K (kcal/mol): -1656.773734651