Molecule SMILES: O=C1OCC2(CC12)C#N
Rotational constants A, B, C (GHz): 3.87189, 1.20026, 1.0944
Dipole moment mu (Debye): 2.3004
Isotropic polarizability alpha (Bohr^3): 66.91
HOMO energy (Hartree): -0.2857
LUMO energy (Hartree): -0.0242
HOMO-LUMO gap (Hartree): 0.2615
Electronic spatial extent r2 (Bohr^2): 1074.215
Zero-point vibrational energy (Hartree): 0.102376
Internal energy at 0 K (Hartree): -436.728389
Internal energy at 298.15 K (Hartree): -436.72117
Enthalpy at 298.15 K (Hartree): -436.720226
Free energy at 298.15 K (Hartree): -436.760308
Heat capacity at 298.15 K (cal/mol K): 26.917
Atomization energy at 0 K (kcal/mol): -1526.9634578571
Atomization energy at 298.15 K (kcal/mol): -1534.876973856
Atomization enthalpy at 298.15 K (kcal/mol): -1542.580901849
Atomization free energy at 298.15 K (kcal/mol): -1430.6012932901