Molecule SMILES: CN1CC2OC2(C1)C#C
Rotational constants A, B, C (GHz): 3.79894, 1.20245, 1.09843
Dipole moment mu (Debye): 1.0614
Isotropic polarizability alpha (Bohr^3): 79.22
HOMO energy (Hartree): -0.2107
LUMO energy (Hartree): 0.0221
HOMO-LUMO gap (Hartree): 0.2328
Electronic spatial extent r2 (Bohr^2): 1153.4364
Zero-point vibrational energy (Hartree): 0.146725
Internal energy at 0 K (Hartree): -401.887605
Internal energy at 298.15 K (Hartree): -401.879151
Enthalpy at 298.15 K (Hartree): -401.878207
Free energy at 298.15 K (Hartree): -401.920463
Heat capacity at 298.15 K (cal/mol K): 32.321
Atomization energy at 0 K (kcal/mol): -1762.863543736
Atomization energy at 298.15 K (kcal/mol): -1773.556924605
Atomization enthalpy at 298.15 K (kcal/mol): -1783.632836618
Atomization free energy at 298.15 K (kcal/mol): -1640.604710248