Molecule SMILES: NC1=NC2CC2(O)CO1
Rotational constants A, B, C (GHz): 3.67426, 1.3187, 1.1234
Dipole moment mu (Debye): 1.4463
Isotropic polarizability alpha (Bohr^3): 69.99
HOMO energy (Hartree): -0.2082
LUMO energy (Hartree): 0.0444
HOMO-LUMO gap (Hartree): 0.2526
Electronic spatial extent r2 (Bohr^2): 1084.5697
Zero-point vibrational energy (Hartree): 0.137073
Internal energy at 0 K (Hartree): -455.144376
Internal energy at 298.15 K (Hartree): -455.136337
Enthalpy at 298.15 K (Hartree): -455.135393
Free energy at 298.15 K (Hartree): -455.176452
Heat capacity at 298.15 K (cal/mol K): 31.751
Atomization energy at 0 K (kcal/mol): -1638.709633068
Atomization energy at 298.15 K (kcal/mol): -1648.7736224101
Atomization enthalpy at 298.15 K (kcal/mol): -1658.256538418
Atomization free energy at 298.15 K (kcal/mol): -1522.081437837