Molecule SMILES: CC#CC1NC1CCO
Rotational constants A, B, C (GHz): 2.41435, 0.76245, 0.61444
Dipole moment mu (Debye): 1.7886
Isotropic polarizability alpha (Bohr^3): 85.72
HOMO energy (Hartree): -0.2344
LUMO energy (Hartree): 0.041
HOMO-LUMO gap (Hartree): 0.2754
Electronic spatial extent r2 (Bohr^2): 1838.3307
Zero-point vibrational energy (Hartree): 0.16918
Internal energy at 0 K (Hartree): -403.092153
Internal energy at 298.15 K (Hartree): -403.081502
Enthalpy at 298.15 K (Hartree): -403.080558
Free energy at 298.15 K (Hartree): -403.129932
Heat capacity at 298.15 K (cal/mol K): 36.745
Atomization energy at 0 K (kcal/mol): -1890.876634754
Atomization energy at 298.15 K (kcal/mol): -1901.9684838381
Atomization enthalpy at 298.15 K (kcal/mol): -1913.230387861
Atomization free energy at 298.15 K (kcal/mol): -1758.334811283