Molecule SMILES: C1CC1NC(=O)NC=N
Rotational constants A, B, C (GHz): 5.95468, 0.71121, 0.66136
Dipole moment mu (Debye): 2.7657
Isotropic polarizability alpha (Bohr^3): 78.51
HOMO energy (Hartree): -0.2467
LUMO energy (Hartree): 0.0074
HOMO-LUMO gap (Hartree): 0.2541
Electronic spatial extent r2 (Bohr^2): 1683.2876
Zero-point vibrational energy (Hartree): 0.148076
Internal energy at 0 K (Hartree): -435.294699
Internal energy at 298.15 K (Hartree): -435.285275
Enthalpy at 298.15 K (Hartree): -435.284331
Free energy at 298.15 K (Hartree): -435.330211
Heat capacity at 298.15 K (cal/mol K): 33.486
Atomization energy at 0 K (kcal/mol): -1720.76772998
Atomization energy at 298.15 K (kcal/mol): -1730.851172101
Atomization enthalpy at 298.15 K (kcal/mol): -1740.927084114
Atomization free energy at 298.15 K (kcal/mol): -1599.55809154