Molecule SMILES: N#CCC12NC1C1OC21
Rotational constants A, B, C (GHz): 3.86154, 1.14401, 1.04666
Dipole moment mu (Debye): 5.6685
Isotropic polarizability alpha (Bohr^3): 68.63
HOMO energy (Hartree): -0.2396
LUMO energy (Hartree): 0.0155
HOMO-LUMO gap (Hartree): 0.2551
Electronic spatial extent r2 (Bohr^2): 1128.9405
Zero-point vibrational energy (Hartree): 0.111772
Internal energy at 0 K (Hartree): -416.708295
Internal energy at 298.15 K (Hartree): -416.700792
Enthalpy at 298.15 K (Hartree): -416.699848
Free energy at 298.15 K (Hartree): -416.740922
Heat capacity at 298.15 K (cal/mol K): 28.396
Atomization energy at 0 K (kcal/mol): -1502.083353516
Atomization energy at 298.15 K (kcal/mol): -1510.707209703
Atomization enthalpy at 298.15 K (kcal/mol): -1519.004133701
Atomization free energy at 298.15 K (kcal/mol): -1399.427901188