Molecule SMILES: CC(C)OC(=O)NC=N
Rotational constants A, B, C (GHz): 4.36002, 0.79211, 0.73086
Dipole moment mu (Debye): 4.001
Isotropic polarizability alpha (Bohr^3): 76.81
HOMO energy (Hartree): -0.2523
LUMO energy (Hartree): 0.0013
HOMO-LUMO gap (Hartree): 0.2535
Electronic spatial extent r2 (Bohr^2): 1603.9593
Zero-point vibrational energy (Hartree): 0.157589
Internal energy at 0 K (Hartree): -456.3953
Internal energy at 298.15 K (Hartree): -456.385034
Enthalpy at 298.15 K (Hartree): -456.38409
Free energy at 298.15 K (Hartree): -456.431489
Heat capacity at 298.15 K (cal/mol K): 35.848
Atomization energy at 0 K (kcal/mol): -1795.8240814701
Atomization energy at 298.15 K (kcal/mol): -1806.2677137571
Atomization enthalpy at 298.15 K (kcal/mol): -1816.9366217751
Atomization free energy at 298.15 K (kcal/mol): -1668.405868984