Molecule SMILES: CC(=O)NC(C)(C)C#C
Rotational constants A, B, C (GHz): 2.74034, 1.07717, 0.93444
Dipole moment mu (Debye): 2.988
Isotropic polarizability alpha (Bohr^3): 82.28
HOMO energy (Hartree): -0.2434
LUMO energy (Hartree): 0.0273
HOMO-LUMO gap (Hartree): 0.2707
Electronic spatial extent r2 (Bohr^2): 1352.5537
Zero-point vibrational energy (Hartree): 0.166705
Internal energy at 0 K (Hartree): -403.156661
Internal energy at 298.15 K (Hartree): -403.145614
Enthalpy at 298.15 K (Hartree): -403.14467
Free energy at 298.15 K (Hartree): -403.194174
Heat capacity at 298.15 K (cal/mol K): 39.708
Atomization energy at 0 K (kcal/mol): -1931.355985326
Atomization energy at 298.15 K (kcal/mol): -1942.199340846
Atomization enthalpy at 298.15 K (kcal/mol): -1953.461244869
Atomization free energy at 298.15 K (kcal/mol): -1798.647244461