Molecule SMILES: N#CC1OC2CN3C2C13
Rotational constants A, B, C (GHz): 3.35143, 1.57308, 1.49538
Dipole moment mu (Debye): 4.1636
Isotropic polarizability alpha (Bohr^3): 67.12
HOMO energy (Hartree): -0.2572
LUMO energy (Hartree): 0.0094
HOMO-LUMO gap (Hartree): 0.2666
Electronic spatial extent r2 (Bohr^2): 905.5735
Zero-point vibrational energy (Hartree): 0.11479
Internal energy at 0 K (Hartree): -416.759403
Internal energy at 298.15 K (Hartree): -416.752856
Enthalpy at 298.15 K (Hartree): -416.751911
Free energy at 298.15 K (Hartree): -416.790445
Heat capacity at 298.15 K (cal/mol K): 25.713
Atomization energy at 0 K (kcal/mol): -1534.1540834881
Atomization energy at 298.15 K (kcal/mol): -1543.377838279
Atomization enthalpy at 298.15 K (kcal/mol): -1551.674134768
Atomization free energy at 298.15 K (kcal/mol): -1430.504029395