Molecule SMILES: CC1NC2C(OC12)C#C
Rotational constants A, B, C (GHz): 4.6327, 1.06084, 0.97256
Dipole moment mu (Debye): 2.4752
Isotropic polarizability alpha (Bohr^3): 78.88
HOMO energy (Hartree): -0.2296
LUMO energy (Hartree): 0.0219
HOMO-LUMO gap (Hartree): 0.2515
Electronic spatial extent r2 (Bohr^2): 1243.2749
Zero-point vibrational energy (Hartree): 0.146714
Internal energy at 0 K (Hartree): -401.863448
Internal energy at 298.15 K (Hartree): -401.855043
Enthalpy at 298.15 K (Hartree): -401.854099
Free energy at 298.15 K (Hartree): -401.896479
Heat capacity at 298.15 K (cal/mol K): 32.21
Atomization energy at 0 K (kcal/mol): -1747.704808823
Atomization energy at 298.15 K (kcal/mol): -1758.4289376331
Atomization enthalpy at 298.15 K (kcal/mol): -1768.504849646
Atomization free energy at 298.15 K (kcal/mol): -1625.554534392