Molecule SMILES: C1C(COCO1)(C#N)N
Rotational constants A, B, C (GHz): 2.38072, 1.4687, 1.37508
Dipole moment mu (Debye): 4.0046
Isotropic polarizability alpha (Bohr^3): 68.14
HOMO energy (Hartree): -0.2801
LUMO energy (Hartree): 0.0231
HOMO-LUMO gap (Hartree): 0.3032
Electronic spatial extent r2 (Bohr^2): 1034.5542
Zero-point vibrational energy (Hartree): 0.137714
Internal energy at 0 K (Hartree): -455.144021
Internal energy at 298.15 K (Hartree): -455.135821
Enthalpy at 298.15 K (Hartree): -455.134876
Free energy at 298.15 K (Hartree): -455.176566
Heat capacity at 298.15 K (cal/mol K): 30.981
Atomization energy at 0 K (kcal/mol): -1638.4868673731
Atomization energy at 298.15 K (kcal/mol): -1648.449827766
Atomization enthalpy at 298.15 K (kcal/mol): -1657.932116265
Atomization free energy at 298.15 K (kcal/mol): -1522.152973863