Molecule SMILES: CC#CC(=O)NC1CC1
Rotational constants A, B, C (GHz): 4.6907, 0.68978, 0.62764
Dipole moment mu (Debye): 3.8522
Isotropic polarizability alpha (Bohr^3): 84.96
HOMO energy (Hartree): -0.2443
LUMO energy (Hartree): -0.0148
HOMO-LUMO gap (Hartree): 0.2295
Electronic spatial extent r2 (Bohr^2): 1806.1795
Zero-point vibrational energy (Hartree): 0.145758
Internal energy at 0 K (Hartree): -401.938866
Internal energy at 298.15 K (Hartree): -401.928682
Enthalpy at 298.15 K (Hartree): -401.927738
Free energy at 298.15 K (Hartree): -401.977688
Heat capacity at 298.15 K (cal/mol K): 34.65
Atomization energy at 0 K (kcal/mol): -1795.0302825851
Atomization energy at 298.15 K (kcal/mol): -1804.638072884
Atomization enthalpy at 298.15 K (kcal/mol): -1814.713984897
Atomization free energy at 298.15 K (kcal/mol): -1676.5139127731