Molecule SMILES: CC12OC1C1(OC21)C#N
Rotational constants A, B, C (GHz): 3.96952, 1.17687, 1.14936
Dipole moment mu (Debye): 4.5082
Isotropic polarizability alpha (Bohr^3): 67.61
HOMO energy (Hartree): -0.2763
LUMO energy (Hartree): -0.0218
HOMO-LUMO gap (Hartree): 0.2545
Electronic spatial extent r2 (Bohr^2): 1083.3763
Zero-point vibrational energy (Hartree): 0.098468
Internal energy at 0 K (Hartree): -436.601402
Internal energy at 298.15 K (Hartree): -436.593756
Enthalpy at 298.15 K (Hartree): -436.592812
Free energy at 298.15 K (Hartree): -436.633487
Heat capacity at 298.15 K (cal/mol K): 28.801
Atomization energy at 0 K (kcal/mol): -1447.2779724741
Atomization energy at 298.15 K (kcal/mol): -1454.92354213
Atomization enthalpy at 298.15 K (kcal/mol): -1462.627470123
Atomization free energy at 298.15 K (kcal/mol): -1351.019974401