Molecule SMILES: C#CC1C2OC1C21NC1
Rotational constants A, B, C (GHz): 5.1532, 1.09273, 1.00954
Dipole moment mu (Debye): 1.7047
Isotropic polarizability alpha (Bohr^3): 76.82
HOMO energy (Hartree): -0.2499
LUMO energy (Hartree): 0.036
HOMO-LUMO gap (Hartree): 0.2858
Electronic spatial extent r2 (Bohr^2): 1169.6806
Zero-point vibrational energy (Hartree): 0.122963
Internal energy at 0 K (Hartree): -400.596768
Internal energy at 298.15 K (Hartree): -400.589116
Enthalpy at 298.15 K (Hartree): -400.588172
Free energy at 298.15 K (Hartree): -400.628744
Heat capacity at 298.15 K (cal/mol K): 30.014
Atomization energy at 0 K (kcal/mol): -1580.7033286171
Atomization energy at 298.15 K (kcal/mol): -1590.122866216
Atomization enthalpy at 298.15 K (kcal/mol): -1599.012786219
Atomization free energy at 298.15 K (kcal/mol): -1471.261993963