Molecule SMILES: C#CCC1=CCC(=O)N1
Rotational constants A, B, C (GHz): 3.3987, 1.05868, 0.85387
Dipole moment mu (Debye): 3.4339
Isotropic polarizability alpha (Bohr^3): 77.06
HOMO energy (Hartree): -0.2167
LUMO energy (Hartree): -0.0028
HOMO-LUMO gap (Hartree): 0.2139
Electronic spatial extent r2 (Bohr^2): 1310.7798
Zero-point vibrational energy (Hartree): 0.123436
Internal energy at 0 K (Hartree): -400.764756
Internal energy at 298.15 K (Hartree): -400.756266
Enthalpy at 298.15 K (Hartree): -400.755321
Free energy at 298.15 K (Hartree): -400.798468
Heat capacity at 298.15 K (cal/mol K): 31.64
Atomization energy at 0 K (kcal/mol): -1686.117310509
Atomization energy at 298.15 K (kcal/mol): -1695.010995566
Atomization enthalpy at 298.15 K (kcal/mol): -1703.90028806
Atomization free energy at 298.15 K (kcal/mol): -1577.765331479