Molecule SMILES: N=C1OCC2(CC12)C#N
Rotational constants A, B, C (GHz): 3.80737, 1.20263, 1.10116
Dipole moment mu (Debye): 2.577
Isotropic polarizability alpha (Bohr^3): 72.45
HOMO energy (Hartree): -0.2758
LUMO energy (Hartree): -0.0108
HOMO-LUMO gap (Hartree): 0.265
Electronic spatial extent r2 (Bohr^2): 1092.7158
Zero-point vibrational energy (Hartree): 0.114513
Internal energy at 0 K (Hartree): -416.827935
Internal energy at 298.15 K (Hartree): -416.820559
Enthalpy at 298.15 K (Hartree): -416.819615
Free energy at 298.15 K (Hartree): -416.859947
Heat capacity at 298.15 K (cal/mol K): 27.901
Atomization energy at 0 K (kcal/mol): -1577.1585302761
Atomization energy at 298.15 K (kcal/mol): -1585.862080106
Atomization enthalpy at 298.15 K (kcal/mol): -1594.159004104
Atomization free energy at 298.15 K (kcal/mol): -1474.117159913