Molecule SMILES: CC1(COC1=N)N1CC1
Rotational constants A, B, C (GHz): 2.4941, 1.40344, 1.33342
Dipole moment mu (Debye): 3.1079
Isotropic polarizability alpha (Bohr^3): 76.75
HOMO energy (Hartree): -0.2414
LUMO energy (Hartree): 0.0249
HOMO-LUMO gap (Hartree): 0.2663
Electronic spatial extent r2 (Bohr^2): 1090.52
Zero-point vibrational energy (Hartree): 0.158695
Internal energy at 0 K (Hartree): -419.167848
Internal energy at 298.15 K (Hartree): -419.159145
Enthalpy at 298.15 K (Hartree): -419.158201
Free energy at 298.15 K (Hartree): -419.201229
Heat capacity at 298.15 K (cal/mol K): 32.778
Atomization energy at 0 K (kcal/mol): -1789.771757165
Atomization energy at 298.15 K (kcal/mol): -1801.196813528
Atomization enthalpy at 298.15 K (kcal/mol): -1811.865721546
Atomization free energy at 298.15 K (kcal/mol): -1660.847523079