Molecule SMILES: CC12OC(=N)C1N1CC21
Rotational constants A, B, C (GHz): 2.45229, 1.97692, 1.38055
Dipole moment mu (Debye): 2.9441
Isotropic polarizability alpha (Bohr^3): 73.19
HOMO energy (Hartree): -0.2466
LUMO energy (Hartree): 0.0049
HOMO-LUMO gap (Hartree): 0.2515
Electronic spatial extent r2 (Bohr^2): 964.1651
Zero-point vibrational energy (Hartree): 0.13603
Internal energy at 0 K (Hartree): -417.947601
Internal energy at 298.15 K (Hartree): -417.940153
Enthalpy at 298.15 K (Hartree): -417.939209
Free energy at 298.15 K (Hartree): -417.979165
Heat capacity at 298.15 K (cal/mol K): 29.603
Atomization energy at 0 K (kcal/mol): -1651.9074023561
Atomization energy at 298.15 K (kcal/mol): -1662.342877026
Atomization enthalpy at 298.15 K (kcal/mol): -1671.825793034
Atomization free energy at 298.15 K (kcal/mol): -1535.213946189