Molecule SMILES: CC1OC(=N)C2CC12C
Rotational constants A, B, C (GHz): 2.44143, 1.58955, 1.17602
Dipole moment mu (Debye): 3.486
Isotropic polarizability alpha (Bohr^3): 80.94
HOMO energy (Hartree): -0.249
LUMO energy (Hartree): 0.0293
HOMO-LUMO gap (Hartree): 0.2783
Electronic spatial extent r2 (Bohr^2): 1126.7402
Zero-point vibrational energy (Hartree): 0.171267
Internal energy at 0 K (Hartree): -403.173249
Internal energy at 298.15 K (Hartree): -403.164611
Enthalpy at 298.15 K (Hartree): -403.163667
Free energy at 298.15 K (Hartree): -403.206094
Heat capacity at 298.15 K (cal/mol K): 33.529
Atomization energy at 0 K (kcal/mol): -1941.765104618
Atomization energy at 298.15 K (kcal/mol): -1954.120129319
Atomization enthalpy at 298.15 K (kcal/mol): -1965.382033342
Atomization free energy at 298.15 K (kcal/mol): -1806.127151741