Molecule SMILES: CC(=O)C1NC1(C)C#C
Rotational constants A, B, C (GHz): 3.02498, 1.06492, 0.95094
Dipole moment mu (Debye): 3.5036
Isotropic polarizability alpha (Bohr^3): 81.51
HOMO energy (Hartree): -0.2401
LUMO energy (Hartree): -0.0286
HOMO-LUMO gap (Hartree): 0.2115
Electronic spatial extent r2 (Bohr^2): 1303.4241
Zero-point vibrational energy (Hartree): 0.14393
Internal energy at 0 K (Hartree): -401.911255
Internal energy at 298.15 K (Hartree): -401.90134
Enthalpy at 298.15 K (Hartree): -401.900396
Free energy at 298.15 K (Hartree): -401.946191
Heat capacity at 298.15 K (cal/mol K): 36.026
Atomization energy at 0 K (kcal/mol): -1777.704131586
Atomization energy at 298.15 K (kcal/mol): -1787.480721806
Atomization enthalpy at 298.15 K (kcal/mol): -1797.556633819
Atomization free energy at 298.15 K (kcal/mol): -1656.7492618