Molecule SMILES: CCC1OC(=N)C11CN1
Rotational constants A, B, C (GHz): 2.48455, 1.32798, 0.97081
Dipole moment mu (Debye): 4.011
Isotropic polarizability alpha (Bohr^3): 78.24
HOMO energy (Hartree): -0.2543
LUMO energy (Hartree): 0.0165
HOMO-LUMO gap (Hartree): 0.2708
Electronic spatial extent r2 (Bohr^2): 1262.129
Zero-point vibrational energy (Hartree): 0.159158
Internal energy at 0 K (Hartree): -419.180679
Internal energy at 298.15 K (Hartree): -419.171833
Enthalpy at 298.15 K (Hartree): -419.170889
Free energy at 298.15 K (Hartree): -419.214437
Heat capacity at 298.15 K (cal/mol K): 32.917
Atomization energy at 0 K (kcal/mol): -1797.823325144
Atomization energy at 298.15 K (kcal/mol): -1809.15864772
Atomization enthalpy at 298.15 K (kcal/mol): -1819.827555738
Atomization free energy at 298.15 K (kcal/mol): -1669.135661951