Molecule SMILES: CCC1OC=NC11CC1
Rotational constants A, B, C (GHz): 2.56084, 1.44389, 1.0452
Dipole moment mu (Debye): 1.6281
Isotropic polarizability alpha (Bohr^3): 80.06
HOMO energy (Hartree): -0.2277
LUMO energy (Hartree): 0.0237
HOMO-LUMO gap (Hartree): 0.2514
Electronic spatial extent r2 (Bohr^2): 1204.2151
Zero-point vibrational energy (Hartree): 0.171323
Internal energy at 0 K (Hartree): -403.158318
Internal energy at 298.15 K (Hartree): -403.149696
Enthalpy at 298.15 K (Hartree): -403.148752
Free energy at 298.15 K (Hartree): -403.192128
Heat capacity at 298.15 K (cal/mol K): 32.659
Atomization energy at 0 K (kcal/mol): -1932.3957677391
Atomization energy at 298.15 K (kcal/mol): -1944.760832584
Atomization enthalpy at 298.15 K (kcal/mol): -1956.022736607
Atomization free energy at 298.15 K (kcal/mol): -1797.363361047