Molecule SMILES: NC1=NC2CC2(CO)O1
Rotational constants A, B, C (GHz): 2.77058, 1.43091, 1.13637
Dipole moment mu (Debye): 1.9425
Isotropic polarizability alpha (Bohr^3): 68.89
HOMO energy (Hartree): -0.222
LUMO energy (Hartree): 0.0474
HOMO-LUMO gap (Hartree): 0.2694
Electronic spatial extent r2 (Bohr^2): 1099.2603
Zero-point vibrational energy (Hartree): 0.136823
Internal energy at 0 K (Hartree): -455.143662
Internal energy at 298.15 K (Hartree): -455.135453
Enthalpy at 298.15 K (Hartree): -455.134509
Free energy at 298.15 K (Hartree): -455.176348
Heat capacity at 298.15 K (cal/mol K): 31.682
Atomization energy at 0 K (kcal/mol): -1638.261591642
Atomization energy at 298.15 K (kcal/mol): -1648.218904454
Atomization enthalpy at 298.15 K (kcal/mol): -1657.701820462
Atomization free energy at 298.15 K (kcal/mol): -1522.016176901