Molecule SMILES: CC1(C)NC(=N)NC1=O
Rotational constants A, B, C (GHz): 2.54474, 1.48732, 1.17824
Dipole moment mu (Debye): 0.9322
Isotropic polarizability alpha (Bohr^3): 75.13
HOMO energy (Hartree): -0.2352
LUMO energy (Hartree): 0.0008
HOMO-LUMO gap (Hartree): 0.236
Electronic spatial extent r2 (Bohr^2): 1104.8476
Zero-point vibrational energy (Hartree): 0.148007
Internal energy at 0 K (Hartree): -435.338977
Internal energy at 298.15 K (Hartree): -435.330038
Enthalpy at 298.15 K (Hartree): -435.329094
Free energy at 298.15 K (Hartree): -435.372233
Heat capacity at 298.15 K (cal/mol K): 33.996
Atomization energy at 0 K (kcal/mol): -1748.552573482
Atomization energy at 298.15 K (kcal/mol): -1758.940357468
Atomization enthalpy at 298.15 K (kcal/mol): -1769.016269481
Atomization free energy at 298.15 K (kcal/mol): -1625.927274738