Molecule SMILES: COC(C)C1NC1C#C
Rotational constants A, B, C (GHz): 2.50831, 1.09656, 0.93694
Dipole moment mu (Debye): 1.3072
Isotropic polarizability alpha (Bohr^3): 82.14
HOMO energy (Hartree): -0.2364
LUMO energy (Hartree): 0.0318
HOMO-LUMO gap (Hartree): 0.2681
Electronic spatial extent r2 (Bohr^2): 1348.8903
Zero-point vibrational energy (Hartree): 0.167993
Internal energy at 0 K (Hartree): -403.076165
Internal energy at 298.15 K (Hartree): -403.065899
Enthalpy at 298.15 K (Hartree): -403.064955
Free energy at 298.15 K (Hartree): -403.111849
Heat capacity at 298.15 K (cal/mol K): 37.078
Atomization energy at 0 K (kcal/mol): -1880.8440208621
Atomization energy at 298.15 K (kcal/mol): -1892.177460911
Atomization enthalpy at 298.15 K (kcal/mol): -1903.439364934
Atomization free energy at 298.15 K (kcal/mol): -1746.9875660361