Molecule SMILES: O=C1COC2(CC12)C#N
Rotational constants A, B, C (GHz): 3.66116, 1.22504, 1.1192
Dipole moment mu (Debye): 2.8505
Isotropic polarizability alpha (Bohr^3): 67.58
HOMO energy (Hartree): -0.2657
LUMO energy (Hartree): -0.0509
HOMO-LUMO gap (Hartree): 0.2148
Electronic spatial extent r2 (Bohr^2): 1068.2988
Zero-point vibrational energy (Hartree): 0.100535
Internal energy at 0 K (Hartree): -436.694126
Internal energy at 298.15 K (Hartree): -436.686615
Enthalpy at 298.15 K (Hartree): -436.68567
Free energy at 298.15 K (Hartree): -436.726548
Heat capacity at 298.15 K (cal/mol K): 27.789
Atomization energy at 0 K (kcal/mol): -1505.4631169901
Atomization energy at 298.15 K (kcal/mol): -1513.1934003611
Atomization enthalpy at 298.15 K (kcal/mol): -1520.896700845
Atomization free energy at 298.15 K (kcal/mol): -1409.41658945