Molecule SMILES: CCC1(NC1CO)C#C
Rotational constants A, B, C (GHz): 2.52099, 1.04309, 0.84068
Dipole moment mu (Debye): 1.5708
Isotropic polarizability alpha (Bohr^3): 82.73
HOMO energy (Hartree): -0.2416
LUMO energy (Hartree): 0.0312
HOMO-LUMO gap (Hartree): 0.2728
Electronic spatial extent r2 (Bohr^2): 1431.4091
Zero-point vibrational energy (Hartree): 0.168919
Internal energy at 0 K (Hartree): -403.087391
Internal energy at 298.15 K (Hartree): -403.077168
Enthalpy at 298.15 K (Hartree): -403.076224
Free energy at 298.15 K (Hartree): -403.122862
Heat capacity at 298.15 K (cal/mol K): 37.472
Atomization energy at 0 K (kcal/mol): -1887.8884368961
Atomization energy at 298.15 K (kcal/mol): -1899.248859832
Atomization enthalpy at 298.15 K (kcal/mol): -1910.510763855
Atomization free energy at 298.15 K (kcal/mol): -1753.898322653