Molecule SMILES: O=C1OCC11CNC=N1
Rotational constants A, B, C (GHz): 3.33145, 1.36213, 1.26124
Dipole moment mu (Debye): 5.3234
Isotropic polarizability alpha (Bohr^3): 66.1
HOMO energy (Hartree): -0.2373
LUMO energy (Hartree): -0.0016
HOMO-LUMO gap (Hartree): 0.2357
Electronic spatial extent r2 (Bohr^2): 1011.8959
Zero-point vibrational energy (Hartree): 0.114771
Internal energy at 0 K (Hartree): -453.973358
Internal energy at 298.15 K (Hartree): -453.966068
Enthalpy at 298.15 K (Hartree): -453.965124
Free energy at 298.15 K (Hartree): -454.005536
Heat capacity at 298.15 K (cal/mol K): 26.997
Atomization energy at 0 K (kcal/mol): -1531.7369188201
Atomization energy at 298.15 K (kcal/mol): -1540.4938069151
Atomization enthalpy at 298.15 K (kcal/mol): -1548.790730913
Atomization free energy at 298.15 K (kcal/mol): -1428.5436912791