Molecule SMILES: N#CCC12OC1C1NC21
Rotational constants A, B, C (GHz): 3.54706, 1.23441, 1.07561
Dipole moment mu (Debye): 1.378
Isotropic polarizability alpha (Bohr^3): 68.11
HOMO energy (Hartree): -0.2363
LUMO energy (Hartree): 0.0219
HOMO-LUMO gap (Hartree): 0.2582
Electronic spatial extent r2 (Bohr^2): 1100.4455
Zero-point vibrational energy (Hartree): 0.111861
Internal energy at 0 K (Hartree): -416.712509
Internal energy at 298.15 K (Hartree): -416.705021
Enthalpy at 298.15 K (Hartree): -416.704076
Free energy at 298.15 K (Hartree): -416.745071
Heat capacity at 298.15 K (cal/mol K): 28.42
Atomization energy at 0 K (kcal/mol): -1504.7276764421
Atomization energy at 298.15 K (kcal/mol): -1513.360945264
Atomization enthalpy at 298.15 K (kcal/mol): -1521.657241753
Atomization free energy at 298.15 K (kcal/mol): -1402.031436029