Molecule SMILES: CC(=O)CN(C)CC#C
Rotational constants A, B, C (GHz): 3.89553, 0.75945, 0.73727
Dipole moment mu (Debye): 2.3746
Isotropic polarizability alpha (Bohr^3): 82.43
HOMO energy (Hartree): -0.2289
LUMO energy (Hartree): -0.0173
HOMO-LUMO gap (Hartree): 0.2116
Electronic spatial extent r2 (Bohr^2): 1595.2152
Zero-point vibrational energy (Hartree): 0.166364
Internal energy at 0 K (Hartree): -403.113131
Internal energy at 298.15 K (Hartree): -403.102258
Enthalpy at 298.15 K (Hartree): -403.101314
Free energy at 298.15 K (Hartree): -403.150301
Heat capacity at 298.15 K (cal/mol K): 38.072
Atomization energy at 0 K (kcal/mol): -1904.040518556
Atomization energy at 298.15 K (kcal/mol): -1914.9930606421
Atomization enthalpy at 298.15 K (kcal/mol): -1926.254964665
Atomization free energy at 298.15 K (kcal/mol): -1771.1165421041