Molecule SMILES: CNC(=O)N(C)CC#N
Rotational constants A, B, C (GHz): 3.19018, 0.93046, 0.84221
Dipole moment mu (Debye): 4.6205
Isotropic polarizability alpha (Bohr^3): 74.62
HOMO energy (Hartree): -0.2534
LUMO energy (Hartree): 0.0201
HOMO-LUMO gap (Hartree): 0.2735
Electronic spatial extent r2 (Bohr^2): 1421.2385
Zero-point vibrational energy (Hartree): 0.146552
Internal energy at 0 K (Hartree): -435.308523
Internal energy at 298.15 K (Hartree): -435.298017
Enthalpy at 298.15 K (Hartree): -435.297073
Free energy at 298.15 K (Hartree): -435.345274
Heat capacity at 298.15 K (cal/mol K): 35.335
Atomization energy at 0 K (kcal/mol): -1729.442414396
Atomization energy at 298.15 K (kcal/mol): -1738.846891779
Atomization enthalpy at 298.15 K (kcal/mol): -1748.922803792
Atomization free energy at 298.15 K (kcal/mol): -1609.010259607