Molecule SMILES: NC1=NC2CC2OCO1
Rotational constants A, B, C (GHz): 2.8956, 1.67127, 1.20136
Dipole moment mu (Debye): 1.8228
Isotropic polarizability alpha (Bohr^3): 70.79
HOMO energy (Hartree): -0.222
LUMO energy (Hartree): 0.039
HOMO-LUMO gap (Hartree): 0.261
Electronic spatial extent r2 (Bohr^2): 1024.6766
Zero-point vibrational energy (Hartree): 0.137646
Internal energy at 0 K (Hartree): -455.130263
Internal energy at 298.15 K (Hartree): -455.122585
Enthalpy at 298.15 K (Hartree): -455.121641
Free energy at 298.15 K (Hartree): -455.162354
Heat capacity at 298.15 K (cal/mol K): 29.993
Atomization energy at 0 K (kcal/mol): -1629.853598551
Atomization energy at 298.15 K (kcal/mol): -1640.144118642
Atomization enthalpy at 298.15 K (kcal/mol): -1649.62703465
Atomization free energy at 298.15 K (kcal/mol): -1513.234815955