Molecule SMILES: O=C1NC2CC12N1CC1
Rotational constants A, B, C (GHz): 2.76058, 1.58471, 1.2336
Dipole moment mu (Debye): 2.2776
Isotropic polarizability alpha (Bohr^3): 73.51
HOMO energy (Hartree): -0.225
LUMO energy (Hartree): 0.0046
HOMO-LUMO gap (Hartree): 0.2296
Electronic spatial extent r2 (Bohr^2): 1037.1344
Zero-point vibrational energy (Hartree): 0.1365
Internal energy at 0 K (Hartree): -417.960688
Internal energy at 298.15 K (Hartree): -417.95295
Enthalpy at 298.15 K (Hartree): -417.952006
Free energy at 298.15 K (Hartree): -417.993277
Heat capacity at 298.15 K (cal/mol K): 29.646
Atomization energy at 0 K (kcal/mol): -1660.119612639
Atomization energy at 298.15 K (kcal/mol): -1670.373109699
Atomization enthalpy at 298.15 K (kcal/mol): -1679.856025707
Atomization free energy at 298.15 K (kcal/mol): -1544.069353197