Molecule SMILES: CC1CC(=N)NC(=O)N1
Rotational constants A, B, C (GHz): 1.9384, 1.76319, 0.95312
Dipole moment mu (Debye): 2.4329
Isotropic polarizability alpha (Bohr^3): 75.88
HOMO energy (Hartree): -0.2533
LUMO energy (Hartree): 0.004
HOMO-LUMO gap (Hartree): 0.2573
Electronic spatial extent r2 (Bohr^2): 1208.64
Zero-point vibrational energy (Hartree): 0.150291
Internal energy at 0 K (Hartree): -435.342433
Internal energy at 298.15 K (Hartree): -435.334093
Enthalpy at 298.15 K (Hartree): -435.333149
Free energy at 298.15 K (Hartree): -435.375403
Heat capacity at 298.15 K (cal/mol K): 31.885
Atomization energy at 0 K (kcal/mol): -1750.7212445861
Atomization energy at 298.15 K (kcal/mol): -1761.484906463
Atomization enthalpy at 298.15 K (kcal/mol): -1771.560818476
Atomization free energy at 298.15 K (kcal/mol): -1627.9164782681