Molecule SMILES: C1CC12COC=N2
Rotational constants A, B, C (GHz): 6.09502, 2.42719, 2.04139
Dipole moment mu (Debye): 1.4295
Isotropic polarizability alpha (Bohr^3): 58.37
HOMO energy (Hartree): -0.2303
LUMO energy (Hartree): 0.0217
HOMO-LUMO gap (Hartree): 0.252
Electronic spatial extent r2 (Bohr^2): 648.3844
Zero-point vibrational energy (Hartree): 0.115066
Internal energy at 0 K (Hartree): -324.57501
Internal energy at 298.15 K (Hartree): -324.569147
Enthalpy at 298.15 K (Hartree): -324.568203
Free energy at 298.15 K (Hartree): -324.60479
Heat capacity at 298.15 K (cal/mol K): 22.049
Atomization energy at 0 K (kcal/mol): -1374.7460896911
Atomization energy at 298.15 K (kcal/mol): -1383.509880385
Atomization enthalpy at 298.15 K (kcal/mol): -1391.215063396
Atomization free energy at 298.15 K (kcal/mol): -1282.180982083