Molecule SMILES: CNC(=O)C1(C)CN1
Rotational constants A, B, C (GHz): 3.7837, 1.50564, 1.19197
Dipole moment mu (Debye): 3.6395
Isotropic polarizability alpha (Bohr^3): 70.02
HOMO energy (Hartree): -0.2451
LUMO energy (Hartree): 0.023
HOMO-LUMO gap (Hartree): 0.268
Electronic spatial extent r2 (Bohr^2): 1046.5364
Zero-point vibrational energy (Hartree): 0.153674
Internal energy at 0 K (Hartree): -381.135409
Internal energy at 298.15 K (Hartree): -381.126443
Enthalpy at 298.15 K (Hartree): -381.125499
Free energy at 298.15 K (Hartree): -381.169222
Heat capacity at 298.15 K (cal/mol K): 32.004
Atomization energy at 0 K (kcal/mol): -1673.264043662
Atomization energy at 298.15 K (kcal/mol): -1683.634884905
Atomization enthalpy at 298.15 K (kcal/mol): -1693.711424427
Atomization free energy at 298.15 K (kcal/mol): -1553.738011869