Molecule SMILES: O=C1NC(C#C)C11CC1
Rotational constants A, B, C (GHz): 2.46921, 1.48512, 1.09571
Dipole moment mu (Debye): 3.29
Isotropic polarizability alpha (Bohr^3): 76.43
HOMO energy (Hartree): -0.2512
LUMO energy (Hartree): 0.0163
HOMO-LUMO gap (Hartree): 0.2675
Electronic spatial extent r2 (Bohr^2): 1111.3459
Zero-point vibrational energy (Hartree): 0.123002
Internal energy at 0 K (Hartree): -400.718124
Internal energy at 298.15 K (Hartree): -400.709606
Enthalpy at 298.15 K (Hartree): -400.708662
Free energy at 298.15 K (Hartree): -400.751456
Heat capacity at 298.15 K (cal/mol K): 31.745
Atomization energy at 0 K (kcal/mol): -1656.855310821
Atomization energy at 298.15 K (kcal/mol): -1665.731425626
Atomization enthalpy at 298.15 K (kcal/mol): -1674.621345629
Atomization free energy at 298.15 K (kcal/mol): -1548.264878371