Molecule SMILES: C#CC1NC11COC1
Rotational constants A, B, C (GHz): 4.44704, 1.43939, 1.24979
Dipole moment mu (Debye): 1.764
Isotropic polarizability alpha (Bohr^3): 68.14
HOMO energy (Hartree): -0.2477
LUMO energy (Hartree): 0.0247
HOMO-LUMO gap (Hartree): 0.2723
Electronic spatial extent r2 (Bohr^2): 966.0623
Zero-point vibrational energy (Hartree): 0.117839
Internal energy at 0 K (Hartree): -362.568295
Internal energy at 298.15 K (Hartree): -362.560811
Enthalpy at 298.15 K (Hartree): -362.559867
Free energy at 298.15 K (Hartree): -362.600289
Heat capacity at 298.15 K (cal/mol K): 27.652
Atomization energy at 0 K (kcal/mol): -1466.684315808
Atomization energy at 298.15 K (kcal/mol): -1475.320094666
Atomization enthalpy at 298.15 K (kcal/mol): -1483.617646173
Atomization free energy at 298.15 K (kcal/mol): -1366.381394721