Molecule SMILES: CC#CCC1NCC1=O
Rotational constants A, B, C (GHz): 4.47946, 0.70799, 0.63236
Dipole moment mu (Debye): 2.7954
Isotropic polarizability alpha (Bohr^3): 82.49
HOMO energy (Hartree): -0.2373
LUMO energy (Hartree): -0.028
HOMO-LUMO gap (Hartree): 0.2093
Electronic spatial extent r2 (Bohr^2): 1752.2491
Zero-point vibrational energy (Hartree): 0.145529
Internal energy at 0 K (Hartree): -401.917201
Internal energy at 298.15 K (Hartree): -401.907337
Enthalpy at 298.15 K (Hartree): -401.906393
Free energy at 298.15 K (Hartree): -401.955143
Heat capacity at 298.15 K (cal/mol K): 33.814
Atomization energy at 0 K (kcal/mol): -1781.4353001
Atomization energy at 298.15 K (kcal/mol): -1791.243893279
Atomization enthalpy at 298.15 K (kcal/mol): -1801.319805292
Atomization free energy at 298.15 K (kcal/mol): -1662.3667223681