Molecule SMILES: CNC(=O)CC1CC1
Rotational constants A, B, C (GHz): 4.01897, 1.1837, 0.96094
Dipole moment mu (Debye): 3.7385
Isotropic polarizability alpha (Bohr^3): 72.87
HOMO energy (Hartree): -0.2349
LUMO energy (Hartree): 0.04
HOMO-LUMO gap (Hartree): 0.2749
Electronic spatial extent r2 (Bohr^2): 1232.9783
Zero-point vibrational energy (Hartree): 0.165171
Internal energy at 0 K (Hartree): -365.084834
Internal energy at 298.15 K (Hartree): -365.075723
Enthalpy at 298.15 K (Hartree): -365.074779
Free energy at 298.15 K (Hartree): -365.119559
Heat capacity at 298.15 K (cal/mol K): 32.135
Atomization energy at 0 K (kcal/mol): -1790.131947331
Atomization energy at 298.15 K (kcal/mol): -1801.300980022
Atomization enthalpy at 298.15 K (kcal/mol): -1811.970515549
Atomization free energy at 298.15 K (kcal/mol): -1664.800829779