Molecule SMILES: NC1(COC1)C(O)C#N
Rotational constants A, B, C (GHz): 2.54568, 1.27715, 1.14874
Dipole moment mu (Debye): 2.5527
Isotropic polarizability alpha (Bohr^3): 68.06
HOMO energy (Hartree): -0.2612
LUMO energy (Hartree): 0.0001
HOMO-LUMO gap (Hartree): 0.2613
Electronic spatial extent r2 (Bohr^2): 1125.8141
Zero-point vibrational energy (Hartree): 0.13513
Internal energy at 0 K (Hartree): -455.113456
Internal energy at 298.15 K (Hartree): -455.104195
Enthalpy at 298.15 K (Hartree): -455.103251
Free energy at 298.15 K (Hartree): -455.147661
Heat capacity at 298.15 K (cal/mol K): 33.447
Atomization energy at 0 K (kcal/mol): -1619.307054788
Atomization energy at 298.15 K (kcal/mol): -1628.604228132
Atomization enthalpy at 298.15 K (kcal/mol): -1638.08714414
Atomization free energy at 298.15 K (kcal/mol): -1504.014826218