Molecule SMILES: N#CC12NCC3OC1C23
Rotational constants A, B, C (GHz): 3.735, 1.50956, 1.27066
Dipole moment mu (Debye): 4.0738
Isotropic polarizability alpha (Bohr^3): 69.56
HOMO energy (Hartree): -0.2329
LUMO energy (Hartree): 0.0087
HOMO-LUMO gap (Hartree): 0.2415
Electronic spatial extent r2 (Bohr^2): 960.7935
Zero-point vibrational energy (Hartree): 0.114653
Internal energy at 0 K (Hartree): -416.761171
Internal energy at 298.15 K (Hartree): -416.754479
Enthalpy at 298.15 K (Hartree): -416.753535
Free energy at 298.15 K (Hartree): -416.792218
Heat capacity at 298.15 K (cal/mol K): 26.513
Atomization energy at 0 K (kcal/mol): -1535.2635194
Atomization energy at 298.15 K (kcal/mol): -1544.396285386
Atomization enthalpy at 298.15 K (kcal/mol): -1552.693209384
Atomization free energy at 298.15 K (kcal/mol): -1431.616602852