Molecule SMILES: NC1(COC1CO)C#N
Rotational constants A, B, C (GHz): 2.82499, 1.07346, 1.03831
Dipole moment mu (Debye): 2.9645
Isotropic polarizability alpha (Bohr^3): 69.21
HOMO energy (Hartree): -0.2646
LUMO energy (Hartree): 0.01
HOMO-LUMO gap (Hartree): 0.2746
Electronic spatial extent r2 (Bohr^2): 1225.3456
Zero-point vibrational energy (Hartree): 0.135586
Internal energy at 0 K (Hartree): -455.117249
Internal energy at 298.15 K (Hartree): -455.107928
Enthalpy at 298.15 K (Hartree): -455.106984
Free energy at 298.15 K (Hartree): -455.152142
Heat capacity at 298.15 K (cal/mol K): 33.233
Atomization energy at 0 K (kcal/mol): -1621.6871964251
Atomization energy at 298.15 K (kcal/mol): -1630.946719229
Atomization enthalpy at 298.15 K (kcal/mol): -1640.429635237
Atomization free energy at 298.15 K (kcal/mol): -1506.826694047