Molecule SMILES: CC#CC1CCC(=O)N1
Rotational constants A, B, C (GHz): 3.16913, 0.89693, 0.82231
Dipole moment mu (Debye): 3.952
Isotropic polarizability alpha (Bohr^3): 80.95
HOMO energy (Hartree): -0.2386
LUMO energy (Hartree): 0.0279
HOMO-LUMO gap (Hartree): 0.2665
Electronic spatial extent r2 (Bohr^2): 1474.5006
Zero-point vibrational energy (Hartree): 0.148052
Internal energy at 0 K (Hartree): -401.97625
Internal energy at 298.15 K (Hartree): -401.967014
Enthalpy at 298.15 K (Hartree): -401.96607
Free energy at 298.15 K (Hartree): -402.012133
Heat capacity at 298.15 K (cal/mol K): 32.694
Atomization energy at 0 K (kcal/mol): -1818.4890790411
Atomization energy at 298.15 K (kcal/mol): -1828.6917478721
Atomization enthalpy at 298.15 K (kcal/mol): -1838.767659885
Atomization free energy at 298.15 K (kcal/mol): -1698.1284602781