Molecule SMILES: C1CC(O1)C1=NOC=N1
Rotational constants A, B, C (GHz): 4.72898, 1.11881, 1.00793
Dipole moment mu (Debye): 1.0673
Isotropic polarizability alpha (Bohr^3): 65.7
HOMO energy (Hartree): -0.2584
LUMO energy (Hartree): -0.0321
HOMO-LUMO gap (Hartree): 0.2263
Electronic spatial extent r2 (Bohr^2): 1153.0255
Zero-point vibrational energy (Hartree): 0.114132
Internal energy at 0 K (Hartree): -453.917306
Internal energy at 298.15 K (Hartree): -453.910002
Enthalpy at 298.15 K (Hartree): -453.909058
Free energy at 298.15 K (Hartree): -453.950879
Heat capacity at 298.15 K (cal/mol K): 25.712
Atomization energy at 0 K (kcal/mol): -1496.563784352
Atomization energy at 298.15 K (kcal/mol): -1505.311887321
Atomization enthalpy at 298.15 K (kcal/mol): -1513.608811319
Atomization free energy at 298.15 K (kcal/mol): -1394.2459318661