Molecule SMILES: CC1OCC2(CN2)C1=O
Rotational constants A, B, C (GHz): 2.73142, 1.51096, 1.15446
Dipole moment mu (Debye): 2.8986
Isotropic polarizability alpha (Bohr^3): 72.63
HOMO energy (Hartree): -0.236
LUMO energy (Hartree): -0.0314
HOMO-LUMO gap (Hartree): 0.2046
Electronic spatial extent r2 (Bohr^2): 1097.498
Zero-point vibrational energy (Hartree): 0.147483
Internal energy at 0 K (Hartree): -439.075316
Internal energy at 298.15 K (Hartree): -439.066867
Enthalpy at 298.15 K (Hartree): -439.065922
Free energy at 298.15 K (Hartree): -439.108704
Heat capacity at 298.15 K (cal/mol K): 31.419
Atomization energy at 0 K (kcal/mol): -1743.9780328721
Atomization energy at 298.15 K (kcal/mol): -1754.673923777
Atomization enthalpy at 298.15 K (kcal/mol): -1764.749208281
Atomization free energy at 298.15 K (kcal/mol): -1621.7957554821