Molecule SMILES: CC1CC2OC(=N)C12N
Rotational constants A, B, C (GHz): 2.08158, 1.63247, 1.54292
Dipole moment mu (Debye): 1.7147
Isotropic polarizability alpha (Bohr^3): 76.19
HOMO energy (Hartree): -0.2412
LUMO energy (Hartree): 0.0241
HOMO-LUMO gap (Hartree): 0.2653
Electronic spatial extent r2 (Bohr^2): 1033.1731
Zero-point vibrational energy (Hartree): 0.159438
Internal energy at 0 K (Hartree): -419.1916
Internal energy at 298.15 K (Hartree): -419.182713
Enthalpy at 298.15 K (Hartree): -419.181769
Free energy at 298.15 K (Hartree): -419.225248
Heat capacity at 298.15 K (cal/mol K): 33.374
Atomization energy at 0 K (kcal/mol): -1804.6763509331
Atomization energy at 298.15 K (kcal/mol): -1815.98594564
Atomization enthalpy at 298.15 K (kcal/mol): -1826.654853658
Atomization free energy at 298.15 K (kcal/mol): -1675.9196617501