Molecule SMILES: N#CC12CNC1C1OC21
Rotational constants A, B, C (GHz): 2.97105, 1.61846, 1.31403
Dipole moment mu (Debye): 2.1792
Isotropic polarizability alpha (Bohr^3): 69.1
HOMO energy (Hartree): -0.2431
LUMO energy (Hartree): 0.0034
HOMO-LUMO gap (Hartree): 0.2465
Electronic spatial extent r2 (Bohr^2): 957.1957
Zero-point vibrational energy (Hartree): 0.113608
Internal energy at 0 K (Hartree): -416.734052
Internal energy at 298.15 K (Hartree): -416.727064
Enthalpy at 298.15 K (Hartree): -416.72612
Free energy at 298.15 K (Hartree): -416.765434
Heat capacity at 298.15 K (cal/mol K): 27.281
Atomization energy at 0 K (kcal/mol): -1518.246102829
Atomization energy at 298.15 K (kcal/mol): -1527.193126151
Atomization enthalpy at 298.15 K (kcal/mol): -1535.490050149
Atomization free energy at 298.15 K (kcal/mol): -1414.809401796