Molecule SMILES: C#CCC1NC11COC1
Rotational constants A, B, C (GHz): 5.34398, 0.79559, 0.75883
Dipole moment mu (Debye): 1.5196
Isotropic polarizability alpha (Bohr^3): 78.6
HOMO energy (Hartree): -0.246
LUMO energy (Hartree): 0.0476
HOMO-LUMO gap (Hartree): 0.2936
Electronic spatial extent r2 (Bohr^2): 1494.2716
Zero-point vibrational energy (Hartree): 0.146159
Internal energy at 0 K (Hartree): -401.857913
Internal energy at 298.15 K (Hartree): -401.849021
Enthalpy at 298.15 K (Hartree): -401.848076
Free energy at 298.15 K (Hartree): -401.892272
Heat capacity at 298.15 K (cal/mol K): 32.6
Atomization energy at 0 K (kcal/mol): -1744.231546508
Atomization energy at 298.15 K (kcal/mol): -1754.6500784351
Atomization enthalpy at 298.15 K (kcal/mol): -1764.725362939
Atomization free energy at 298.15 K (kcal/mol): -1622.914604029