Molecule SMILES: N#CCOC12CN(C1)C2
Rotational constants A, B, C (GHz): 5.53407, 0.81774, 0.80437
Dipole moment mu (Debye): 3.0252
Isotropic polarizability alpha (Bohr^3): 74.56
HOMO energy (Hartree): -0.2607
LUMO energy (Hartree): 0.0059
HOMO-LUMO gap (Hartree): 0.2666
Electronic spatial extent r2 (Bohr^2): 1415.7997
Zero-point vibrational energy (Hartree): 0.136306
Internal energy at 0 K (Hartree): -417.923916
Internal energy at 298.15 K (Hartree): -417.915865
Enthalpy at 298.15 K (Hartree): -417.914921
Free energy at 298.15 K (Hartree): -417.957879
Heat capacity at 298.15 K (cal/mol K): 29.431
Atomization energy at 0 K (kcal/mol): -1637.0448516911
Atomization energy at 298.15 K (kcal/mol): -1647.101938434
Atomization enthalpy at 298.15 K (kcal/mol): -1656.584854442
Atomization free energy at 298.15 K (kcal/mol): -1521.856789615