Molecule SMILES: CN1CC2OC(C#C)C12
Rotational constants A, B, C (GHz): 2.49986, 1.54293, 1.12658
Dipole moment mu (Debye): 2.2757
Isotropic polarizability alpha (Bohr^3): 78.73
HOMO energy (Hartree): -0.2141
LUMO energy (Hartree): 0.0216
HOMO-LUMO gap (Hartree): 0.2357
Electronic spatial extent r2 (Bohr^2): 1121.7831
Zero-point vibrational energy (Hartree): 0.146014
Internal energy at 0 K (Hartree): -401.852683
Internal energy at 298.15 K (Hartree): -401.84418
Enthalpy at 298.15 K (Hartree): -401.843236
Free energy at 298.15 K (Hartree): -401.885907
Heat capacity at 298.15 K (cal/mol K): 31.997
Atomization energy at 0 K (kcal/mol): -1740.949674438
Atomization energy at 298.15 K (kcal/mol): -1751.612307366
Atomization enthalpy at 298.15 K (kcal/mol): -1761.688219379
Atomization free energy at 298.15 K (kcal/mol): -1618.920509244