Molecule SMILES: CC1CC11OC(=N)C1N
Rotational constants A, B, C (GHz): 2.64393, 1.28495, 1.09931
Dipole moment mu (Debye): 1.5544
Isotropic polarizability alpha (Bohr^3): 78.07
HOMO energy (Hartree): -0.2462
LUMO energy (Hartree): 0.0209
HOMO-LUMO gap (Hartree): 0.267
Electronic spatial extent r2 (Bohr^2): 1198.13
Zero-point vibrational energy (Hartree): 0.159003
Internal energy at 0 K (Hartree): -419.186646
Internal energy at 298.15 K (Hartree): -419.177537
Enthalpy at 298.15 K (Hartree): -419.176593
Free energy at 298.15 K (Hartree): -419.220389
Heat capacity at 298.15 K (cal/mol K): 34.165
Atomization energy at 0 K (kcal/mol): -1801.5676713471
Atomization energy at 298.15 K (kcal/mol): -1812.737959056
Atomization enthalpy at 298.15 K (kcal/mol): -1823.4068670741
Atomization free energy at 298.15 K (kcal/mol): -1672.870595519