Molecule SMILES: NC1CCC2OC12C#N
Rotational constants A, B, C (GHz): 2.5148, 1.58657, 1.16328
Dipole moment mu (Debye): 3.4768
Isotropic polarizability alpha (Bohr^3): 72.7
HOMO energy (Hartree): -0.2506
LUMO energy (Hartree): 0.0003
HOMO-LUMO gap (Hartree): 0.2508
Electronic spatial extent r2 (Bohr^2): 1070.1011
Zero-point vibrational energy (Hartree): 0.137631
Internal energy at 0 K (Hartree): -418.009633
Internal energy at 298.15 K (Hartree): -418.001625
Enthalpy at 298.15 K (Hartree): -418.000681
Free energy at 298.15 K (Hartree): -418.042119
Heat capacity at 298.15 K (cal/mol K): 30.629
Atomization energy at 0 K (kcal/mol): -1690.833040644
Atomization energy at 298.15 K (kcal/mol): -1700.917110274
Atomization enthalpy at 298.15 K (kcal/mol): -1710.400026282
Atomization free energy at 298.15 K (kcal/mol): -1574.718147775