Molecule SMILES: NC1=NC2CC1OC2=O
Rotational constants A, B, C (GHz): 3.24652, 1.4897, 1.4709
Dipole moment mu (Debye): 4.98
Isotropic polarizability alpha (Bohr^3): 65.9
HOMO energy (Hartree): -0.2377
LUMO energy (Hartree): -0.0062
HOMO-LUMO gap (Hartree): 0.2315
Electronic spatial extent r2 (Bohr^2): 936.6481
Zero-point vibrational energy (Hartree): 0.115738
Internal energy at 0 K (Hartree): -453.98764
Internal energy at 298.15 K (Hartree): -453.980899
Enthalpy at 298.15 K (Hartree): -453.979954
Free energy at 298.15 K (Hartree): -454.018595
Heat capacity at 298.15 K (cal/mol K): 27.087
Atomization energy at 0 K (kcal/mol): -1540.699002358
Atomization energy at 298.15 K (kcal/mol): -1549.8003928941
Atomization enthalpy at 298.15 K (kcal/mol): -1558.096689383
Atomization free energy at 298.15 K (kcal/mol): -1436.73833131