Molecule SMILES: CNC(=O)C(C)OC=N
Rotational constants A, B, C (GHz): 2.13562, 1.14248, 0.83327
Dipole moment mu (Debye): 1.2129
Isotropic polarizability alpha (Bohr^3): 75.74
HOMO energy (Hartree): -0.2447
LUMO energy (Hartree): 0.0102
HOMO-LUMO gap (Hartree): 0.255
Electronic spatial extent r2 (Bohr^2): 1426.5394
Zero-point vibrational energy (Hartree): 0.157363
Internal energy at 0 K (Hartree): -456.378487
Internal energy at 298.15 K (Hartree): -456.367895
Enthalpy at 298.15 K (Hartree): -456.366951
Free energy at 298.15 K (Hartree): -456.415937
Heat capacity at 298.15 K (cal/mol K): 36.036
Atomization energy at 0 K (kcal/mol): -1785.2737726531
Atomization energy at 298.15 K (kcal/mol): -1795.512837006
Atomization enthalpy at 298.15 K (kcal/mol): -1806.181745024
Atomization free energy at 298.15 K (kcal/mol): -1658.646849016