Molecule SMILES: N#CC12OC1C1CC2N1
Rotational constants A, B, C (GHz): 3.56649, 1.51307, 1.32837
Dipole moment mu (Debye): 3.4535
Isotropic polarizability alpha (Bohr^3): 69.01
HOMO energy (Hartree): -0.2584
LUMO energy (Hartree): -0.0112
HOMO-LUMO gap (Hartree): 0.2472
Electronic spatial extent r2 (Bohr^2): 949.595
Zero-point vibrational energy (Hartree): 0.115014
Internal energy at 0 K (Hartree): -416.747824
Internal energy at 298.15 K (Hartree): -416.741331
Enthalpy at 298.15 K (Hartree): -416.740387
Free energy at 298.15 K (Hartree): -416.778711
Heat capacity at 298.15 K (cal/mol K): 26.07
Atomization energy at 0 K (kcal/mol): -1526.888156777
Atomization energy at 298.15 K (kcal/mol): -1536.145797054
Atomization enthalpy at 298.15 K (kcal/mol): -1544.442721052
Atomization free energy at 298.15 K (kcal/mol): -1423.140838789