Molecule SMILES: CCC1C2C3OC3CN12
Rotational constants A, B, C (GHz): 2.74952, 1.51617, 1.30251
Dipole moment mu (Debye): 0.7799
Isotropic polarizability alpha (Bohr^3): 77.63
HOMO energy (Hartree): -0.2184
LUMO energy (Hartree): 0.0652
HOMO-LUMO gap (Hartree): 0.2836
Electronic spatial extent r2 (Bohr^2): 1075.346
Zero-point vibrational energy (Hartree): 0.172001
Internal energy at 0 K (Hartree): -403.102263
Internal energy at 298.15 K (Hartree): -403.094267
Enthalpy at 298.15 K (Hartree): -403.093323
Free energy at 298.15 K (Hartree): -403.135104
Heat capacity at 298.15 K (cal/mol K): 31.192
Atomization energy at 0 K (kcal/mol): -1897.2207507441
Atomization energy at 298.15 K (kcal/mol): -1909.9786362231
Atomization enthalpy at 298.15 K (kcal/mol): -1921.240540246
Atomization free energy at 298.15 K (kcal/mol): -1761.5802878311