Molecule SMILES: CC1C(O)C(C#C)N1C
Rotational constants A, B, C (GHz): 2.24926, 1.44446, 1.00586
Dipole moment mu (Debye): 1.4632
Isotropic polarizability alpha (Bohr^3): 82.66
HOMO energy (Hartree): -0.2262
LUMO energy (Hartree): 0.032
HOMO-LUMO gap (Hartree): 0.2582
Electronic spatial extent r2 (Bohr^2): 1239.7501
Zero-point vibrational energy (Hartree): 0.167777
Internal energy at 0 K (Hartree): -403.089977
Internal energy at 298.15 K (Hartree): -403.079818
Enthalpy at 298.15 K (Hartree): -403.078874
Free energy at 298.15 K (Hartree): -403.124915
Heat capacity at 298.15 K (cal/mol K): 37.317
Atomization energy at 0 K (kcal/mol): -1889.51117517
Atomization energy at 298.15 K (kcal/mol): -1900.911758682
Atomization enthalpy at 298.15 K (kcal/mol): -1912.173662705
Atomization free energy at 298.15 K (kcal/mol): -1755.18659863