Molecule SMILES: CCC1NC1C#CCO
Rotational constants A, B, C (GHz): 2.754, 0.72851, 0.61252
Dipole moment mu (Debye): 2.817
Isotropic polarizability alpha (Bohr^3): 86.43
HOMO energy (Hartree): -0.2431
LUMO energy (Hartree): 0.023
HOMO-LUMO gap (Hartree): 0.2661
Electronic spatial extent r2 (Bohr^2): 1854.1255
Zero-point vibrational energy (Hartree): 0.16949
Internal energy at 0 K (Hartree): -403.088459
Internal energy at 298.15 K (Hartree): -403.078018
Enthalpy at 298.15 K (Hartree): -403.077074
Free energy at 298.15 K (Hartree): -403.125814
Heat capacity at 298.15 K (cal/mol K): 36.538
Atomization energy at 0 K (kcal/mol): -1888.558616508
Atomization energy at 298.15 K (kcal/mol): -1899.782242482
Atomization enthalpy at 298.15 K (kcal/mol): -1911.044146505
Atomization free energy at 298.15 K (kcal/mol): -1755.750729221