Molecule SMILES: N#CCN1C2COCC12
Rotational constants A, B, C (GHz): 3.44198, 1.1799, 1.11997
Dipole moment mu (Debye): 4.5218
Isotropic polarizability alpha (Bohr^3): 72.31
HOMO energy (Hartree): -0.2471
LUMO energy (Hartree): 0.0265
HOMO-LUMO gap (Hartree): 0.2736
Electronic spatial extent r2 (Bohr^2): 1126.5028
Zero-point vibrational energy (Hartree): 0.137383
Internal energy at 0 K (Hartree): -417.983903
Internal energy at 298.15 K (Hartree): -417.976126
Enthalpy at 298.15 K (Hartree): -417.975182
Free energy at 298.15 K (Hartree): -418.016952
Heat capacity at 298.15 K (cal/mol K): 28.88
Atomization energy at 0 K (kcal/mol): -1674.687234074
Atomization energy at 298.15 K (kcal/mol): -1684.9162582831
Atomization enthalpy at 298.15 K (kcal/mol): -1694.399174291
Atomization free energy at 298.15 K (kcal/mol): -1558.925628772