Molecule SMILES: C1CC12CCOC=N2
Rotational constants A, B, C (GHz): 4.22207, 1.83381, 1.48983
Dipole moment mu (Debye): 2.0102
Isotropic polarizability alpha (Bohr^3): 69.99
HOMO energy (Hartree): -0.2316
LUMO energy (Hartree): 0.0262
HOMO-LUMO gap (Hartree): 0.2578
Electronic spatial extent r2 (Bohr^2): 868.879
Zero-point vibrational energy (Hartree): 0.144458
Internal energy at 0 K (Hartree): -363.866325
Internal energy at 298.15 K (Hartree): -363.859583
Enthalpy at 298.15 K (Hartree): -363.858639
Free energy at 298.15 K (Hartree): -363.897117
Heat capacity at 298.15 K (cal/mol K): 26.548
Atomization energy at 0 K (kcal/mol): -1653.3582031641
Atomization energy at 298.15 K (kcal/mol): -1664.2366991881
Atomization enthalpy at 298.15 K (kcal/mol): -1673.720242705
Atomization free energy at 298.15 K (kcal/mol): -1538.930054487