Molecule SMILES: CCC1C(C#C)N1C=O
Rotational constants A, B, C (GHz): 2.00863, 1.37083, 1.03801
Dipole moment mu (Debye): 3.7064
Isotropic polarizability alpha (Bohr^3): 80.19
HOMO energy (Hartree): -0.2522
LUMO energy (Hartree): 0.0009
HOMO-LUMO gap (Hartree): 0.2531
Electronic spatial extent r2 (Bohr^2): 1241.8407
Zero-point vibrational energy (Hartree): 0.144773
Internal energy at 0 K (Hartree): -401.908419
Internal energy at 298.15 K (Hartree): -401.898741
Enthalpy at 298.15 K (Hartree): -401.897796
Free energy at 298.15 K (Hartree): -401.943262
Heat capacity at 298.15 K (cal/mol K): 34.562
Atomization energy at 0 K (kcal/mol): -1775.924516062
Atomization energy at 298.15 K (kcal/mol): -1785.849825915
Atomization enthalpy at 298.15 K (kcal/mol): -1795.925110419
Atomization free energy at 298.15 K (kcal/mol): -1654.9112879391