Molecule SMILES: NC1=NC(COC1)C=O
Rotational constants A, B, C (GHz): 2.98843, 1.21796, 0.92353
Dipole moment mu (Debye): 4.0715
Isotropic polarizability alpha (Bohr^3): 71.77
HOMO energy (Hartree): -0.233
LUMO energy (Hartree): -0.0219
HOMO-LUMO gap (Hartree): 0.2111
Electronic spatial extent r2 (Bohr^2): 1229.6914
Zero-point vibrational energy (Hartree): 0.136218
Internal energy at 0 K (Hartree): -455.158749
Internal energy at 298.15 K (Hartree): -455.150294
Enthalpy at 298.15 K (Hartree): -455.14935
Free energy at 298.15 K (Hartree): -455.192224
Heat capacity at 298.15 K (cal/mol K): 31.363
Atomization energy at 0 K (kcal/mol): -1647.728819925
Atomization energy at 298.15 K (kcal/mol): -1657.531765523
Atomization enthalpy at 298.15 K (kcal/mol): -1667.014681531
Atomization free energy at 298.15 K (kcal/mol): -1531.978509785