Molecule SMILES: CNC(=O)C1(C)CC1C
Rotational constants A, B, C (GHz): 2.2295, 1.22732, 1.08551
Dipole moment mu (Debye): 3.193
Isotropic polarizability alpha (Bohr^3): 83.85
HOMO energy (Hartree): -0.237
LUMO energy (Hartree): 0.0341
HOMO-LUMO gap (Hartree): 0.2711
Electronic spatial extent r2 (Bohr^2): 1305.2889
Zero-point vibrational energy (Hartree): 0.192304
Internal energy at 0 K (Hartree): -404.37854
Internal energy at 298.15 K (Hartree): -404.367723
Enthalpy at 298.15 K (Hartree): -404.366779
Free energy at 298.15 K (Hartree): -404.414952
Heat capacity at 298.15 K (cal/mol K): 38.752
Atomization energy at 0 K (kcal/mol): -2070.244434823
Atomization energy at 298.15 K (kcal/mol): -2083.009222901
Atomization enthalpy at 298.15 K (kcal/mol): -2095.457118934
Atomization free energy at 298.15 K (kcal/mol): -1923.473844777